2-[5-chloro-2-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid

C32H26ClN3O5 — CID 155004162

IUPAC2-[5-chloro-2-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
SMILESCCC[C@@H](NC(=O)c1ccc(-c2cc(Cl)ccc2-c2nc3cc4c(cc3[nH]2)OCO4)c(C(=O)O)c1)c1ccccc1
InChIInChI=1S/C32H26ClN3O5/c1-2-6-25(18-7-4-3-5-8-18)36-31(37)19-9-11-21(24(13-19)32(38)39)23-14-20(33)10-12-22(23)30-34-26-15-28-29(41-17-40-28)16-27(26)35-30/h3-5,7-16,25H,2,6,17H2,1H3,(H,34,35)(H,36,37)(H,38,39)/t25-/m1/s1
InChIKeyWPYCOISAQIHVFN-RUZDIDTESA-N
MW568.03 g/mol
LogP7.25
Rot. Bonds8

About 2-[5-chloro-2-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid

2-[5-chloro-2-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid (PubChem CID 155004162) has the molecular formula C32H26ClN3O5 and a molecular weight of 568.03 g/mol. Its IUPAC name is 2-[5-chloro-2-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[5-chloro-2-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
PubChem CID155004162
Molecular FormulaC32H26ClN3O5
Molecular Weight568.03 g/mol
Exact Mass567.16
IUPAC Name2-[5-chloro-2-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
SMILESCCC[C@@H](NC(=O)c1ccc(-c2cc(Cl)ccc2-c2nc3cc4c(cc3[nH]2)OCO4)c(C(=O)O)c1)c1ccccc1
InChIInChI=1S/C32H26ClN3O5/c1-2-6-25(18-7-4-3-5-8-18)36-31(37)19-9-11-21(24(13-19)32(38)39)23-14-20(33)10-12-22(23)30-34-26-15-28-29(41-17-40-28)16-27(26)35-30/h3-5,7-16,25H,2,6,17H2,1H3,(H,34,35)(H,36,37)(H,38,39)/t25-/m1/s1
InChIKeyWPYCOISAQIHVFN-RUZDIDTESA-N
XLogP7.25
TPSA113.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.03
LogP ≤ 57.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-chloro-2-(5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-5-(1-phenylbutylcarbamoyl)benzoic acid
CID 154996076
2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[[2-(dimethylamino)-1-phenylethyl]carbamoyl]benzoic acid
CID 154995969
4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-(hydroxymethyl)-N-(1-phenylbutyl)benzamide
CID 154995998
2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[(3,3-dimethyl-1-phenylbutyl)carbamoyl]benzoic acid
CID 154996077
4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-N-(4-chlorophenyl)sulfonyl-1-N-[(1R)-1-phenylbutyl]benzene-1,3-dicarboxamide
CID 154603369
2-[2-(6-tert-butyl-1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[1-(2-methoxyphenyl)butylcarbamoyl]benzoic acid
CID 154996061
2-[2-chloro-6-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-[1-(4-chlorophenyl)butylcarbamoyl]benzoic acid
CID 154995850
2-[2-(1H-benzimidazol-2-yl)-3-chlorophenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 155558340
2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[1-(4-chlorophenyl)butylcarbamoyl]benzoic acid
CID 154996059
2-[2-chloro-6-(4,6-difluoro-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 154995933
2-[2-(1H-benzimidazol-2-yl)phenyl]-5-[[(1S)-2-methoxy-1-phenylethyl]carbamoyl]benzoic acid
CID 154603336
2-[(6S)-6-chloro-2-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)cyclohexa-2,4-dien-1-yl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 155003990

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[5-chloro-2-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid (CID 155004162) is 2-[5-chloro-2-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[5-chloro-2-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[5-chloro-2-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid is CCC[C@@H](NC(=O)c1ccc(-c2cc(Cl)ccc2-c2nc3cc4c(cc3[nH]2)OCO4)c(C(=O)O)c1)c1ccccc1.
What is the InChIKey of 2-[5-chloro-2-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid?
The InChIKey is WPYCOISAQIHVFN-RUZDIDTESA-N. The full InChI is InChI=1S/C32H26ClN3O5/c1-2-6-25(18-7-4-3-5-8-18)36-31(37)19-9-11-21(24(13-19)32(38)39)23-14-20(33)10-12-22(23)30-34-26-15-28-29(41-17-40-28)16-27(26)35-30/h3-5,7-16,25H,2,6,17H2,1H3,(H,34,35)(H,36,37)(H,38,39)/t25-/m1/s1.
What are the key properties of 2-[5-chloro-2-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid?
2-[5-chloro-2-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid has a molecular weight of 568.03 g/mol, XLogP of 7.25, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid is sourced from PubChem (CID 155004162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).