ethyl 4-[(3R,3'R,3'aS,6'aR)-7-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1,4-dihydroquinoline-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]-2-(trifluoromethoxy)benzoate

C34H29Cl2F4N3O5 — CID 146426402

IUPACethyl 4-[(3R,3'R,3'aS,6'aR)-7-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1,4-dihydroquinoline-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]-2-(trifluoromethoxy)benzoate
SMILESCCOC(=O)c1ccc(N2C[C@H]3[C@@H](C2=O)[C@H](c2cccc(Cl)c2F)[C@@]2(Cc4ccc(Cl)cc4NC2=O)N3CC2CC2)cc1OC(F)(F)F
InChIInChI=1S/C34H29Cl2F4N3O5/c1-2-47-31(45)21-11-10-20(13-26(21)48-34(38,39)40)42-16-25-27(30(42)44)28(22-4-3-5-23(36)29(22)37)33(43(25)15-17-6-7-17)14-18-8-9-19(35)12-24(18)41-32(33)46/h3-5,8-13,17,25,27-28H,2,6-7,14-16H2,1H3,(H,41,46)/t25-,27+,28-,33+/m0/s1
InChIKeyVEYXTQLJKXVMAY-JLLCTVPFSA-N
MW706.52 g/mol
LogP6.98
Rot. Bonds7

About ethyl 4-[(3R,3'R,3'aS,6'aR)-7-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1,4-dihydroquinoline-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]-2-(trifluoromethoxy)benzoate

ethyl 4-[(3R,3'R,3'aS,6'aR)-7-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1,4-dihydroquinoline-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]-2-(trifluoromethoxy)benzoate (PubChem CID 146426402) has the molecular formula C34H29Cl2F4N3O5 and a molecular weight of 706.52 g/mol. Its IUPAC name is ethyl 4-[(3R,3'R,3'aS,6'aR)-7-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1,4-dihydroquinoline-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]-2-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Nameethyl 4-[(3R,3'R,3'aS,6'aR)-7-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1,4-dihydroquinoline-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]-2-(trifluoromethoxy)benzoate
PubChem CID146426402
Molecular FormulaC34H29Cl2F4N3O5
Molecular Weight706.52 g/mol
Exact Mass705.14
IUPAC Nameethyl 4-[(3R,3'R,3'aS,6'aR)-7-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1,4-dihydroquinoline-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]-2-(trifluoromethoxy)benzoate
SMILESCCOC(=O)c1ccc(N2C[C@H]3[C@@H](C2=O)[C@H](c2cccc(Cl)c2F)[C@@]2(Cc4ccc(Cl)cc4NC2=O)N3CC2CC2)cc1OC(F)(F)F
InChIInChI=1S/C34H29Cl2F4N3O5/c1-2-47-31(45)21-11-10-20(13-26(21)48-34(38,39)40)42-16-25-27(30(42)44)28(22-4-3-5-23(36)29(22)37)33(43(25)15-17-6-7-17)14-18-8-9-19(35)12-24(18)41-32(33)46/h3-5,8-13,17,25,27-28H,2,6-7,14-16H2,1H3,(H,41,46)/t25-,27+,28-,33+/m0/s1
InChIKeyVEYXTQLJKXVMAY-JLLCTVPFSA-N
XLogP6.98
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.52
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[(3R,3'R,3'aS,6'aR)-7-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1,4-dihydroquinoline-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]-2-(trifluoromethoxy)benzoate with MolForge

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Related Compounds

ethyl (3R,10'S,11'R,14'R)-7-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclopropylmethyl)-2-oxo-4'-(trifluoromethoxy)spiro[1,4-dihydroquinoline-3,12'-1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene]-5'-carboxylate
CID 129271311
(3R,3'R,3'aS,6'aR)-7-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-(3-fluoro-4-nitrophenyl)spiro[1,4-dihydroquinoline-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-2,4'-dione
CID 146426291
methyl 4-[(3S,3'aS,6'aR)-3'-(3-bromo-2-fluorophenyl)-6-chloro-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]-2-methoxybenzoate
CID 144988520
methyl 4-[(3R,3'S,3'aR,6'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclobutylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]benzoate
CID 118636492
ethyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-2-methyl-3-nitrobenzoate;methane
CID 161485262
methyl (3R,10'S,11'R,14'R)-11'-(3-bromo-2-fluorophenyl)-7-chloro-13'-(cyclopropylmethyl)-2-oxospiro[1,4-dihydroquinoline-3,12'-1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene]-5'-carboxylate
CID 129270972
ethyl 4-[(3S,3'R,3'aS,7'aR)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,5,7,7a-tetrahydro-3H-pyrrolo[2,3-c]pyridine]-6'-yl]-2-methyl-5-nitrobenzoate
CID 163844617
methyl 4-[(3S,3'R,3'aS,6'aR)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]-3-nitrobenzoate
CID 129264176
4-[(2R,3S,3aR,5'E,6aS)-5'-[(E)-2-chlorobut-2-enylidene]-3-(3-chloro-2-fluorophenyl)-1-(cyclopropylmethyl)-4'-methylidene-2',4-dioxospiro[3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-2,3'-pyrrolidine]-5-yl]benzoic acid
CID 146426343
(3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclopropylmethyl)-6'-methoxy-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylic acid
CID 129264142
methyl (3R,10'S,11'S,14'S)-7-chloro-11'-(3-chloro-2-fluorophenyl)-13'-ethyl-2-oxospiro[1,4-dihydroquinoline-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylate
CID 129271255
methyl 4-[(3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(cyclopropylmethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-indole]-2-yl]-3-aminobenzoate
CID 129029179

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3R,3'R,3'aS,6'aR)-7-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1,4-dihydroquinoline-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]-2-(trifluoromethoxy)benzoate?
The IUPAC name of ethyl 4-[(3R,3'R,3'aS,6'aR)-7-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1,4-dihydroquinoline-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]-2-(trifluoromethoxy)benzoate (CID 146426402) is ethyl 4-[(3R,3'R,3'aS,6'aR)-7-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1,4-dihydroquinoline-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]-2-(trifluoromethoxy)benzoate.
What is the SMILES notation for ethyl 4-[(3R,3'R,3'aS,6'aR)-7-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1,4-dihydroquinoline-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]-2-(trifluoromethoxy)benzoate?
The canonical SMILES for ethyl 4-[(3R,3'R,3'aS,6'aR)-7-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1,4-dihydroquinoline-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]-2-(trifluoromethoxy)benzoate is CCOC(=O)c1ccc(N2C[C@H]3[C@@H](C2=O)[C@H](c2cccc(Cl)c2F)[C@@]2(Cc4ccc(Cl)cc4NC2=O)N3CC2CC2)cc1OC(F)(F)F.
What is the InChIKey of ethyl 4-[(3R,3'R,3'aS,6'aR)-7-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1,4-dihydroquinoline-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]-2-(trifluoromethoxy)benzoate?
The InChIKey is VEYXTQLJKXVMAY-JLLCTVPFSA-N. The full InChI is InChI=1S/C34H29Cl2F4N3O5/c1-2-47-31(45)21-11-10-20(13-26(21)48-34(38,39)40)42-16-25-27(30(42)44)28(22-4-3-5-23(36)29(22)37)33(43(25)15-17-6-7-17)14-18-8-9-19(35)12-24(18)41-32(33)46/h3-5,8-13,17,25,27-28H,2,6-7,14-16H2,1H3,(H,41,46)/t25-,27+,28-,33+/m0/s1.
What are the key properties of ethyl 4-[(3R,3'R,3'aS,6'aR)-7-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1,4-dihydroquinoline-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]-2-(trifluoromethoxy)benzoate?
ethyl 4-[(3R,3'R,3'aS,6'aR)-7-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1,4-dihydroquinoline-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]-2-(trifluoromethoxy)benzoate has a molecular weight of 706.52 g/mol, XLogP of 6.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3R,3'R,3'aS,6'aR)-7-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1,4-dihydroquinoline-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]-2-(trifluoromethoxy)benzoate is sourced from PubChem (CID 146426402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).