3-[[3-[4-(azetidine-1-carbonyl)phenyl]-5-chloro-2-oxobenzimidazol-1-yl]methyl]benzoic acid

C25H20ClN3O4 — CID 172633083

IUPAC3-[[3-[4-(azetidine-1-carbonyl)phenyl]-5-chloro-2-oxobenzimidazol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2c(=O)n(-c3ccc(C(=O)N4CCC4)cc3)c3cc(Cl)ccc32)c1
InChIInChI=1S/C25H20ClN3O4/c26-19-7-10-21-22(14-19)29(20-8-5-17(6-9-20)23(30)27-11-2-12-27)25(33)28(21)15-16-3-1-4-18(13-16)24(31)32/h1,3-10,13-14H,2,11-12,15H2,(H,31,32)
InChIKeyGDYYGXWQJQXYQY-UHFFFAOYSA-N
MW461.91 g/mol
LogP4.04
Rot. Bonds5

About 3-[[3-[4-(azetidine-1-carbonyl)phenyl]-5-chloro-2-oxobenzimidazol-1-yl]methyl]benzoic acid

3-[[3-[4-(azetidine-1-carbonyl)phenyl]-5-chloro-2-oxobenzimidazol-1-yl]methyl]benzoic acid (PubChem CID 172633083) has the molecular formula C25H20ClN3O4 and a molecular weight of 461.91 g/mol. Its IUPAC name is 3-[[3-[4-(azetidine-1-carbonyl)phenyl]-5-chloro-2-oxobenzimidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-[4-(azetidine-1-carbonyl)phenyl]-5-chloro-2-oxobenzimidazol-1-yl]methyl]benzoic acid
PubChem CID172633083
Molecular FormulaC25H20ClN3O4
Molecular Weight461.91 g/mol
Exact Mass461.11
IUPAC Name3-[[3-[4-(azetidine-1-carbonyl)phenyl]-5-chloro-2-oxobenzimidazol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2c(=O)n(-c3ccc(C(=O)N4CCC4)cc3)c3cc(Cl)ccc32)c1
InChIInChI=1S/C25H20ClN3O4/c26-19-7-10-21-22(14-19)29(20-8-5-17(6-9-20)23(30)27-11-2-12-27)25(33)28(21)15-16-3-1-4-18(13-16)24(31)32/h1,3-10,13-14H,2,11-12,15H2,(H,31,32)
InChIKeyGDYYGXWQJQXYQY-UHFFFAOYSA-N
XLogP4.04
TPSA84.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.91
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[4-(azetidine-1-carbonyl)phenyl]-5-chloro-2-oxobenzimidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[3-[4-(azetidine-1-carbonyl)phenyl]-5-chloro-2-oxobenzimidazol-1-yl]methyl]benzoic acid (CID 172633083) is 3-[[3-[4-(azetidine-1-carbonyl)phenyl]-5-chloro-2-oxobenzimidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[3-[4-(azetidine-1-carbonyl)phenyl]-5-chloro-2-oxobenzimidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[3-[4-(azetidine-1-carbonyl)phenyl]-5-chloro-2-oxobenzimidazol-1-yl]methyl]benzoic acid is O=C(O)c1cccc(Cn2c(=O)n(-c3ccc(C(=O)N4CCC4)cc3)c3cc(Cl)ccc32)c1.
What is the InChIKey of 3-[[3-[4-(azetidine-1-carbonyl)phenyl]-5-chloro-2-oxobenzimidazol-1-yl]methyl]benzoic acid?
The InChIKey is GDYYGXWQJQXYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O4/c26-19-7-10-21-22(14-19)29(20-8-5-17(6-9-20)23(30)27-11-2-12-27)25(33)28(21)15-16-3-1-4-18(13-16)24(31)32/h1,3-10,13-14H,2,11-12,15H2,(H,31,32).
What are the key properties of 3-[[3-[4-(azetidine-1-carbonyl)phenyl]-5-chloro-2-oxobenzimidazol-1-yl]methyl]benzoic acid?
3-[[3-[4-(azetidine-1-carbonyl)phenyl]-5-chloro-2-oxobenzimidazol-1-yl]methyl]benzoic acid has a molecular weight of 461.91 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[4-(azetidine-1-carbonyl)phenyl]-5-chloro-2-oxobenzimidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 172633083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).