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

C175H148F6O59S2 — CID 159073831

About 4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid;4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenoxy]-2-methoxycarbonylbenzoic acid;4-[2-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-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;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-[2-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-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;2-[(4-ethyl-3-methylphenyl)methoxycarbonyl]-5-methoxycarbonylterephthalic acid;2-[(4-ethylphenyl)methoxycarbonyl]-5-methoxycarbonylterephthalic acid (PubChem CID 159073831) has the molecular formula C175H148F6O59S2 and a molecular weight of 3373.17 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-[2-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-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;2-[(4-ethyl-3-methylphenyl)methoxycarbonyl]-5-methoxycarbonylterephthalic acid;2-[(4-ethylphenyl)methoxycarbonyl]-5-methoxycarbonylterephthalic acid.

Molecular Properties

• Compound Name: 4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid;4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenoxy]-2-methoxycarbonylbenzoic acid;4-[2-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-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;2-[(4-ethyl-3-methylphenyl)methoxycarbonyl]-5-methoxycarbonylterephthalic acid;2-[(4-ethylphenyl)methoxycarbonyl]-5-methoxycarbonylterephthalic acid
• PubChem CID: 159073831
• Molecular Formula: C175H148F6O59S2
• Molecular Weight: 3373.17 g/mol
• Exact Mass: 3370.79
• IUPAC Name: 4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid;4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenoxy]-2-methoxycarbonylbenzoic acid;4-[2-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-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;2-[(4-ethyl-3-methylphenyl)methoxycarbonyl]-5-methoxycarbonylterephthalic acid;2-[(4-ethylphenyl)methoxycarbonyl]-5-methoxycarbonylterephthalic acid
• SMILES: 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(c3ccc(C(=O)O)c(C(=O)OC)c3)(C(F)(F)F)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
• InChI: InChI=1S/C29H22F6O8.C27H22O9.C26H22O9S.C26H22O9.C26H22O8S.C21H20O8.C20H18O8/c1-3-15-4-6-16(7-5-15)14-43-26(41)20-11-9-17(12-21(20)24(38)39)27(28(30,31)32,29(33,34)35)18-8-10-19(23(36)37)22(13-18)25(40)42-2;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/h4-13H,3,14H2,1-2H3,(H,36,37)(H,38,39);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)
• InChIKey: JZZPSGMRGMDOIK-UHFFFAOYSA-N
• XLogP: 29.58
• TPSA: 933.77 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 46
• Rotatable Bonds: 59
• Heavy Atoms: 242
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3373.17
LogP ≤ 5	29.58
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

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

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-[2-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-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;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-[2-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-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;2-[(4-ethyl-3-methylphenyl)methoxycarbonyl]-5-methoxycarbonylterephthalic acid;2-[(4-ethylphenyl)methoxycarbonyl]-5-methoxycarbonylterephthalic acid (CID 159073831) is 4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid;4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenoxy]-2-methoxycarbonylbenzoic acid;4-[2-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-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;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-[2-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-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;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-[2-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-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;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(c3ccc(C(=O)O)c(C(=O)OC)c3)(C(F)(F)F)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-[2-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-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;2-[(4-ethyl-3-methylphenyl)methoxycarbonyl]-5-methoxycarbonylterephthalic acid;2-[(4-ethylphenyl)methoxycarbonyl]-5-methoxycarbonylterephthalic acid?

The InChIKey is JZZPSGMRGMDOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F6O8.C27H22O9.C26H22O9S.C26H22O9.C26H22O8S.C21H20O8.C20H18O8/c1-3-15-4-6-16(7-5-15)14-43-26(41)20-11-9-17(12-21(20)24(38)39)27(28(30,31)32,29(33,34)35)18-8-10-19(23(36)37)22(13-18)25(40)42-2;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/h4-13H,3,14H2,1-2H3,(H,36,37)(H,38,39);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-[2-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-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;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-[2-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-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;2-[(4-ethyl-3-methylphenyl)methoxycarbonyl]-5-methoxycarbonylterephthalic acid;2-[(4-ethylphenyl)methoxycarbonyl]-5-methoxycarbonylterephthalic acid has a molecular weight of 3373.17 g/mol, XLogP of 29.58, 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-[2-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-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;2-[(4-ethyl-3-methylphenyl)methoxycarbonyl]-5-methoxycarbonylterephthalic acid;2-[(4-ethylphenyl)methoxycarbonyl]-5-methoxycarbonylterephthalic acid is sourced from PubChem (CID 159073831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).