4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid;4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenoxy]-2-methoxycarbonylbenzoic acid;4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]sulfanyl-2-methoxycarbonylbenzoic acid;4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]sulfinyl-2-methoxycarbonylbenzoic acid;4-[2-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-methoxycarbonylbenzoic acid;2-[(4-ethyl-3-methylphenyl)methoxycarbonyl]-5-methoxycarbonylterephthalic acid;2-[(4-ethylphenyl)methoxycarbonyl]-5-methoxycarbonylterephthalic acid

C175H151F3O59S2 — CID 160720387

IUPAC4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid;4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenoxy]-2-methoxycarbonylbenzoic acid;4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]sulfanyl-2-methoxycarbonylbenzoic acid;4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]sulfinyl-2-methoxycarbonylbenzoic acid;4-[2-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-methoxycarbonylbenzoic acid;2-[(4-ethyl-3-methylphenyl)methoxycarbonyl]-5-methoxycarbonylterephthalic acid;2-[(4-ethylphenyl)methoxycarbonyl]-5-methoxycarbonylterephthalic acid
SMILESCCc1ccc(COC(=O)c2cc(C(=O)O)c(C(=O)OC)cc2C(=O)O)cc1.CCc1ccc(COC(=O)c2cc(C(=O)O)c(C(=O)OC)cc2C(=O)O)cc1C.CCc1ccc(COC(=O)c2ccc(C(=O)c3ccc(C(=O)O)c(C(=O)OC)c3)cc2C(=O)O)cc1.CCc1ccc(COC(=O)c2ccc(C(C)(c3ccc(C(=O)O)c(C(=O)OC)c3)C(F)(F)F)cc2C(=O)O)cc1.CCc1ccc(COC(=O)c2ccc(Oc3ccc(C(=O)O)c(C(=O)OC)c3)cc2C(=O)O)cc1.CCc1ccc(COC(=O)c2ccc(S(=O)c3ccc(C(=O)O)c(C(=O)OC)c3)cc2C(=O)O)cc1.CCc1ccc(COC(=O)c2ccc(Sc3ccc(C(=O)O)c(C(=O)OC)c3)cc2C(=O)O)cc1
InChIInChI=1S/C29H25F3O8.C27H22O9.C26H22O9S.C26H22O9.C26H22O8S.C21H20O8.C20H18O8/c1-4-16-5-7-17(8-6-16)15-40-27(38)21-12-10-18(13-22(21)25(35)36)28(2,29(30,31)32)19-9-11-20(24(33)34)23(14-19)26(37)39-3;1-3-15-4-6-16(7-5-15)14-36-27(34)20-11-9-17(12-21(20)25(31)32)23(28)18-8-10-19(24(29)30)22(13-18)26(33)35-2;1-3-15-4-6-16(7-5-15)14-35-26(32)20-11-9-17(12-21(20)24(29)30)36(33)18-8-10-19(23(27)28)22(13-18)25(31)34-2;2*1-3-15-4-6-16(7-5-15)14-34-26(32)20-11-9-17(12-21(20)24(29)30)35-18-8-10-19(23(27)28)22(13-18)25(31)33-2;1-4-13-6-5-12(7-11(13)2)10-29-21(27)17-9-14(18(22)23)16(20(26)28-3)8-15(17)19(24)25;1-3-11-4-6-12(7-5-11)10-28-20(26)16-9-13(17(21)22)15(19(25)27-2)8-14(16)18(23)24/h5-14H,4,15H2,1-3H3,(H,33,34)(H,35,36);4-13H,3,14H2,1-2H3,(H,29,30)(H,31,32);4-13H,3,14H2,1-2H3,(H,27,28)(H,29,30);2*4-13H,3,14H2,1-2H3,(H,27,28)(H,29,30);5-9H,4,10H2,1-3H3,(H,22,23)(H,24,25);4-9H,3,10H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyRTAISRPVJZBGDK-UHFFFAOYSA-N
MW3319.20 g/mol
LogP29.04
Rot. Bonds59

About 4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid;4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenoxy]-2-methoxycarbonylbenzoic acid;4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]sulfanyl-2-methoxycarbonylbenzoic acid;4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]sulfinyl-2-methoxycarbonylbenzoic acid;4-[2-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-methoxycarbonylbenzoic acid;2-[(4-ethyl-3-methylphenyl)methoxycarbonyl]-5-methoxycarbonylterephthalic acid;2-[(4-ethylphenyl)methoxycarbonyl]-5-methoxycarbonylterephthalic acid

4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid;4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenoxy]-2-methoxycarbonylbenzoic acid;4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]sulfanyl-2-methoxycarbonylbenzoic acid;4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]sulfinyl-2-methoxycarbonylbenzoic acid;4-[2-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-methoxycarbonylbenzoic acid;2-[(4-ethyl-3-methylphenyl)methoxycarbonyl]-5-methoxycarbonylterephthalic acid;2-[(4-ethylphenyl)methoxycarbonyl]-5-methoxycarbonylterephthalic acid (PubChem CID 160720387) has the molecular formula C175H151F3O59S2 and a molecular weight of 3319.20 g/mol. Its IUPAC name is 4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid;4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenoxy]-2-methoxycarbonylbenzoic acid;4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]sulfanyl-2-methoxycarbonylbenzoic acid;4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]sulfinyl-2-methoxycarbonylbenzoic acid;4-[2-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-methoxycarbonylbenzoic acid;2-[(4-ethyl-3-methylphenyl)methoxycarbonyl]-5-methoxycarbonylterephthalic acid;2-[(4-ethylphenyl)methoxycarbonyl]-5-methoxycarbonylterephthalic acid.

Molecular Properties

Compound Name4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid;4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenoxy]-2-methoxycarbonylbenzoic acid;4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]sulfanyl-2-methoxycarbonylbenzoic acid;4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]sulfinyl-2-methoxycarbonylbenzoic acid;4-[2-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-methoxycarbonylbenzoic acid;2-[(4-ethyl-3-methylphenyl)methoxycarbonyl]-5-methoxycarbonylterephthalic acid;2-[(4-ethylphenyl)methoxycarbonyl]-5-methoxycarbonylterephthalic acid
PubChem CID160720387
Molecular FormulaC175H151F3O59S2
Molecular Weight3319.20 g/mol
Exact Mass3316.82
IUPAC Name4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid;4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenoxy]-2-methoxycarbonylbenzoic acid;4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]sulfanyl-2-methoxycarbonylbenzoic acid;4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]sulfinyl-2-methoxycarbonylbenzoic acid;4-[2-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-methoxycarbonylbenzoic acid;2-[(4-ethyl-3-methylphenyl)methoxycarbonyl]-5-methoxycarbonylterephthalic acid;2-[(4-ethylphenyl)methoxycarbonyl]-5-methoxycarbonylterephthalic acid
SMILESCCc1ccc(COC(=O)c2cc(C(=O)O)c(C(=O)OC)cc2C(=O)O)cc1.CCc1ccc(COC(=O)c2cc(C(=O)O)c(C(=O)OC)cc2C(=O)O)cc1C.CCc1ccc(COC(=O)c2ccc(C(=O)c3ccc(C(=O)O)c(C(=O)OC)c3)cc2C(=O)O)cc1.CCc1ccc(COC(=O)c2ccc(C(C)(c3ccc(C(=O)O)c(C(=O)OC)c3)C(F)(F)F)cc2C(=O)O)cc1.CCc1ccc(COC(=O)c2ccc(Oc3ccc(C(=O)O)c(C(=O)OC)c3)cc2C(=O)O)cc1.CCc1ccc(COC(=O)c2ccc(S(=O)c3ccc(C(=O)O)c(C(=O)OC)c3)cc2C(=O)O)cc1.CCc1ccc(COC(=O)c2ccc(Sc3ccc(C(=O)O)c(C(=O)OC)c3)cc2C(=O)O)cc1
InChIInChI=1S/C29H25F3O8.C27H22O9.C26H22O9S.C26H22O9.C26H22O8S.C21H20O8.C20H18O8/c1-4-16-5-7-17(8-6-16)15-40-27(38)21-12-10-18(13-22(21)25(35)36)28(2,29(30,31)32)19-9-11-20(24(33)34)23(14-19)26(37)39-3;1-3-15-4-6-16(7-5-15)14-36-27(34)20-11-9-17(12-21(20)25(31)32)23(28)18-8-10-19(24(29)30)22(13-18)26(33)35-2;1-3-15-4-6-16(7-5-15)14-35-26(32)20-11-9-17(12-21(20)24(29)30)36(33)18-8-10-19(23(27)28)22(13-18)25(31)34-2;2*1-3-15-4-6-16(7-5-15)14-34-26(32)20-11-9-17(12-21(20)24(29)30)35-18-8-10-19(23(27)28)22(13-18)25(31)33-2;1-4-13-6-5-12(7-11(13)2)10-29-21(27)17-9-14(18(22)23)16(20(26)28-3)8-15(17)19(24)25;1-3-11-4-6-12(7-5-11)10-28-20(26)16-9-13(17(21)22)15(19(25)27-2)8-14(16)18(23)24/h5-14H,4,15H2,1-3H3,(H,33,34)(H,35,36);4-13H,3,14H2,1-2H3,(H,29,30)(H,31,32);4-13H,3,14H2,1-2H3,(H,27,28)(H,29,30);2*4-13H,3,14H2,1-2H3,(H,27,28)(H,29,30);5-9H,4,10H2,1-3H3,(H,22,23)(H,24,25);4-9H,3,10H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyRTAISRPVJZBGDK-UHFFFAOYSA-N
XLogP29.04
TPSA933.77 Ų
H-Bond Donors14
H-Bond Acceptors46
Rotatable Bonds59
Heavy Atoms239
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003319.20
LogP ≤ 529.04
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid;4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenoxy]-2-methoxycarbonylbenzoic acid;4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]sulfanyl-2-methoxycarbonylbenzoic acid;4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]sulfinyl-2-methoxycarbonylbenzoic acid;4-[2-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-methoxycarbonylbenzoic acid;2-[(4-ethyl-3-methylphenyl)methoxycarbonyl]-5-methoxycarbonylterephthalic acid;2-[(4-ethylphenyl)methoxycarbonyl]-5-methoxycarbonylterephthalic acid with MolForge

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Related Compounds

3-[4-[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl]sulfanylpropane-1-sulfonic acid
CID 58693264
[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]butyl]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone
CID 58769498
3-[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]butoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]benzenesulfonic acid
CID 58795298
[3-[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]butoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl] hydrogen sulfite
CID 58795320
(3,4-Dimethylphenyl)-[4-[2-[4-[3-[[5-[4-[4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]-3-methylphenyl]sulfonyl-2-methylphenyl]methyl]-4,5-dimethylphenoxy]-2-methylphenyl]ethyl]-3-methylphenyl]methanone
CID 90875832
Bis(3,4-dimethylphenyl)methanone;4-(3,4-dimethylphenoxy)-1,2-dimethylbenzene;4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene;4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene
CID 144400013
CID 157050455
CID 157050455
Bis(3,4-dimethylphenyl)methanone;4-(3,4-dimethylphenoxy)-1,2-dimethylbenzene;4-(3,4-dimethylphenyl)-1,2-dimethylbenzene;4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene;4-[2-(3,4-dimethylphenyl)-1,1,1-trifluoropropan-2-yl]-1,2-dimethylbenzene;1,2,4,5-tetramethylbenzene
CID 157067283
Bis(3,4-dimethylphenyl)methanone;4-(3,4-dimethylphenoxy)-1,2-dimethylbenzene;1-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3,4-trimethylbenzene;4-[(3,4-dimethylphenyl)methyl]-1,2-dimethylbenzene;4-[2-(3,4-dimethylphenyl)propan-2-yl]-1,2-dimethylbenzene;4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 157070951
Hexakis(carbon dioxide);2,5-dimethylbenzoic acid;5-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-2-methylbenzoic acid;2-methyl-5-(4-methylbenzoyl)benzoic acid;2-methyl-5-(4-methylphenoxy)benzoic acid;2-methyl-5-(4-methylphenyl)benzoic acid;2-methyl-5-(4-methylphenyl)sulfonylbenzoic acid
CID 157127959
5-(1,3-Dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)sulfonyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;5-(2,5-dioxooxolan-3-yl)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone
CID 157170512
but-1-ene;1-but-3-enoxyheptane;1-(6-but-3-enoxyhexoxy)-4-methylcyclohexane;1-but-3-enoxy-4-methylbenzene;1-but-3-enoxy-4-methylcyclohexane;4-but-3-enyl-1-(3-ethylperoxypropyl)-1-fluorocyclohexane;1-but-3-enyl-4-methylbenzene;1-but-3-enyl-4-methylcyclohexane;1-(but-3-enylperoxymethyl)-4-propylbenzene;1-(but-3-enylperoxymethyl)-4-propylcyclohexane;1-butoxy-4-[(2Z)-hepta-2,6-dienyl]benzene;1-butoxy-4-methylidenecyclohexane;1-butoxy-4-pent-4-enylcyclohexane;butyl 4-but-3-enoxy-2-methylbenzoate;1-butyl-4-prop-2-enylcyclohexane;1,1-difluoro-2-methyl-5-oct-7-enylcyclohexane;ethyl 4-dec-9-enyl-4-methylcyclohexane-1-carboxylate;1-ethyl-4-hept-6-enylsulfanylbenzene;(2-fluoro-4-methylphenyl) icos-19-enoate;hex-1-ene;4-methoxybut-1-ene;1-methyl-4-methylidenecyclohexane;(4-methylphenyl) hept-6-enoate;1-methyl-4-(6-prop-2-enoxyhexoxy)benzene;methyl 4-prop-2-enylbenzoate;pent-1-ene
CID 157200809

Frequently Asked Questions

What is the IUPAC name of 4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid;4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenoxy]-2-methoxycarbonylbenzoic acid;4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]sulfanyl-2-methoxycarbonylbenzoic acid;4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]sulfinyl-2-methoxycarbonylbenzoic acid;4-[2-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-methoxycarbonylbenzoic acid;2-[(4-ethyl-3-methylphenyl)methoxycarbonyl]-5-methoxycarbonylterephthalic acid;2-[(4-ethylphenyl)methoxycarbonyl]-5-methoxycarbonylterephthalic acid?
The IUPAC name of 4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid;4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenoxy]-2-methoxycarbonylbenzoic acid;4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]sulfanyl-2-methoxycarbonylbenzoic acid;4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]sulfinyl-2-methoxycarbonylbenzoic acid;4-[2-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-methoxycarbonylbenzoic acid;2-[(4-ethyl-3-methylphenyl)methoxycarbonyl]-5-methoxycarbonylterephthalic acid;2-[(4-ethylphenyl)methoxycarbonyl]-5-methoxycarbonylterephthalic acid (CID 160720387) is 4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid;4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenoxy]-2-methoxycarbonylbenzoic acid;4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]sulfanyl-2-methoxycarbonylbenzoic acid;4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]sulfinyl-2-methoxycarbonylbenzoic acid;4-[2-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-methoxycarbonylbenzoic acid;2-[(4-ethyl-3-methylphenyl)methoxycarbonyl]-5-methoxycarbonylterephthalic acid;2-[(4-ethylphenyl)methoxycarbonyl]-5-methoxycarbonylterephthalic acid.
What is the SMILES notation for 4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid;4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenoxy]-2-methoxycarbonylbenzoic acid;4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]sulfanyl-2-methoxycarbonylbenzoic acid;4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]sulfinyl-2-methoxycarbonylbenzoic acid;4-[2-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-methoxycarbonylbenzoic acid;2-[(4-ethyl-3-methylphenyl)methoxycarbonyl]-5-methoxycarbonylterephthalic acid;2-[(4-ethylphenyl)methoxycarbonyl]-5-methoxycarbonylterephthalic acid?
The canonical SMILES for 4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid;4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenoxy]-2-methoxycarbonylbenzoic acid;4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]sulfanyl-2-methoxycarbonylbenzoic acid;4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]sulfinyl-2-methoxycarbonylbenzoic acid;4-[2-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-methoxycarbonylbenzoic acid;2-[(4-ethyl-3-methylphenyl)methoxycarbonyl]-5-methoxycarbonylterephthalic acid;2-[(4-ethylphenyl)methoxycarbonyl]-5-methoxycarbonylterephthalic acid is CCc1ccc(COC(=O)c2cc(C(=O)O)c(C(=O)OC)cc2C(=O)O)cc1.CCc1ccc(COC(=O)c2cc(C(=O)O)c(C(=O)OC)cc2C(=O)O)cc1C.CCc1ccc(COC(=O)c2ccc(C(=O)c3ccc(C(=O)O)c(C(=O)OC)c3)cc2C(=O)O)cc1.CCc1ccc(COC(=O)c2ccc(C(C)(c3ccc(C(=O)O)c(C(=O)OC)c3)C(F)(F)F)cc2C(=O)O)cc1.CCc1ccc(COC(=O)c2ccc(Oc3ccc(C(=O)O)c(C(=O)OC)c3)cc2C(=O)O)cc1.CCc1ccc(COC(=O)c2ccc(S(=O)c3ccc(C(=O)O)c(C(=O)OC)c3)cc2C(=O)O)cc1.CCc1ccc(COC(=O)c2ccc(Sc3ccc(C(=O)O)c(C(=O)OC)c3)cc2C(=O)O)cc1.
What is the InChIKey of 4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid;4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenoxy]-2-methoxycarbonylbenzoic acid;4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]sulfanyl-2-methoxycarbonylbenzoic acid;4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]sulfinyl-2-methoxycarbonylbenzoic acid;4-[2-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-methoxycarbonylbenzoic acid;2-[(4-ethyl-3-methylphenyl)methoxycarbonyl]-5-methoxycarbonylterephthalic acid;2-[(4-ethylphenyl)methoxycarbonyl]-5-methoxycarbonylterephthalic acid?
The InChIKey is RTAISRPVJZBGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3O8.C27H22O9.C26H22O9S.C26H22O9.C26H22O8S.C21H20O8.C20H18O8/c1-4-16-5-7-17(8-6-16)15-40-27(38)21-12-10-18(13-22(21)25(35)36)28(2,29(30,31)32)19-9-11-20(24(33)34)23(14-19)26(37)39-3;1-3-15-4-6-16(7-5-15)14-36-27(34)20-11-9-17(12-21(20)25(31)32)23(28)18-8-10-19(24(29)30)22(13-18)26(33)35-2;1-3-15-4-6-16(7-5-15)14-35-26(32)20-11-9-17(12-21(20)24(29)30)36(33)18-8-10-19(23(27)28)22(13-18)25(31)34-2;2*1-3-15-4-6-16(7-5-15)14-34-26(32)20-11-9-17(12-21(20)24(29)30)35-18-8-10-19(23(27)28)22(13-18)25(31)33-2;1-4-13-6-5-12(7-11(13)2)10-29-21(27)17-9-14(18(22)23)16(20(26)28-3)8-15(17)19(24)25;1-3-11-4-6-12(7-5-11)10-28-20(26)16-9-13(17(21)22)15(19(25)27-2)8-14(16)18(23)24/h5-14H,4,15H2,1-3H3,(H,33,34)(H,35,36);4-13H,3,14H2,1-2H3,(H,29,30)(H,31,32);4-13H,3,14H2,1-2H3,(H,27,28)(H,29,30);2*4-13H,3,14H2,1-2H3,(H,27,28)(H,29,30);5-9H,4,10H2,1-3H3,(H,22,23)(H,24,25);4-9H,3,10H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid;4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenoxy]-2-methoxycarbonylbenzoic acid;4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]sulfanyl-2-methoxycarbonylbenzoic acid;4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]sulfinyl-2-methoxycarbonylbenzoic acid;4-[2-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-methoxycarbonylbenzoic acid;2-[(4-ethyl-3-methylphenyl)methoxycarbonyl]-5-methoxycarbonylterephthalic acid;2-[(4-ethylphenyl)methoxycarbonyl]-5-methoxycarbonylterephthalic acid?
4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid;4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenoxy]-2-methoxycarbonylbenzoic acid;4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]sulfanyl-2-methoxycarbonylbenzoic acid;4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]sulfinyl-2-methoxycarbonylbenzoic acid;4-[2-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-methoxycarbonylbenzoic acid;2-[(4-ethyl-3-methylphenyl)methoxycarbonyl]-5-methoxycarbonylterephthalic acid;2-[(4-ethylphenyl)methoxycarbonyl]-5-methoxycarbonylterephthalic acid has a molecular weight of 3319.20 g/mol, XLogP of 29.04, 59 rotatable bonds, 14 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid;4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenoxy]-2-methoxycarbonylbenzoic acid;4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]sulfanyl-2-methoxycarbonylbenzoic acid;4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]sulfinyl-2-methoxycarbonylbenzoic acid;4-[2-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-methoxycarbonylbenzoic acid;2-[(4-ethyl-3-methylphenyl)methoxycarbonyl]-5-methoxycarbonylterephthalic acid;2-[(4-ethylphenyl)methoxycarbonyl]-5-methoxycarbonylterephthalic acid is sourced from PubChem (CID 160720387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).