2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-(3-methylbutylcarbamoyl)benzoic acid

C27H25ClFN3O4 — CID 154603339

IUPAC2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-(3-methylbutylcarbamoyl)benzoic acid
SMILESCOc1cc2nc(-c3cccc(Cl)c3-c3ccc(C(=O)NCCC(C)C)cc3C(=O)O)[nH]c2cc1F
InChIInChI=1S/C27H25ClFN3O4/c1-14(2)9-10-30-26(33)15-7-8-16(18(11-15)27(34)35)24-17(5-4-6-19(24)28)25-31-21-12-20(29)23(36-3)13-22(21)32-25/h4-8,11-14H,9-10H2,1-3H3,(H,30,33)(H,31,32)(H,34,35)
InChIKeySWULJLADGUNCBN-UHFFFAOYSA-N
MW509.97 g/mol
LogP6.17
Rot. Bonds8

About 2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-(3-methylbutylcarbamoyl)benzoic acid

2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-(3-methylbutylcarbamoyl)benzoic acid (PubChem CID 154603339) has the molecular formula C27H25ClFN3O4 and a molecular weight of 509.97 g/mol. Its IUPAC name is 2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-(3-methylbutylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-(3-methylbutylcarbamoyl)benzoic acid
PubChem CID154603339
Molecular FormulaC27H25ClFN3O4
Molecular Weight509.97 g/mol
Exact Mass509.15
IUPAC Name2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-(3-methylbutylcarbamoyl)benzoic acid
SMILESCOc1cc2nc(-c3cccc(Cl)c3-c3ccc(C(=O)NCCC(C)C)cc3C(=O)O)[nH]c2cc1F
InChIInChI=1S/C27H25ClFN3O4/c1-14(2)9-10-30-26(33)15-7-8-16(18(11-15)27(34)35)24-17(5-4-6-19(24)28)25-31-21-12-20(29)23(36-3)13-22(21)32-25/h4-8,11-14H,9-10H2,1-3H3,(H,30,33)(H,31,32)(H,34,35)
InChIKeySWULJLADGUNCBN-UHFFFAOYSA-N
XLogP6.17
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.97
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-(3-methylbutylcarbamoyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-(3-methylbutylcarbamoyl)benzoic acid?
The IUPAC name of 2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-(3-methylbutylcarbamoyl)benzoic acid (CID 154603339) is 2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-(3-methylbutylcarbamoyl)benzoic acid.
What is the SMILES notation for 2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-(3-methylbutylcarbamoyl)benzoic acid?
The canonical SMILES for 2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-(3-methylbutylcarbamoyl)benzoic acid is COc1cc2nc(-c3cccc(Cl)c3-c3ccc(C(=O)NCCC(C)C)cc3C(=O)O)[nH]c2cc1F.
What is the InChIKey of 2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-(3-methylbutylcarbamoyl)benzoic acid?
The InChIKey is SWULJLADGUNCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN3O4/c1-14(2)9-10-30-26(33)15-7-8-16(18(11-15)27(34)35)24-17(5-4-6-19(24)28)25-31-21-12-20(29)23(36-3)13-22(21)32-25/h4-8,11-14H,9-10H2,1-3H3,(H,30,33)(H,31,32)(H,34,35).
What are the key properties of 2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-(3-methylbutylcarbamoyl)benzoic acid?
2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-(3-methylbutylcarbamoyl)benzoic acid has a molecular weight of 509.97 g/mol, XLogP of 6.17, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-(3-methylbutylcarbamoyl)benzoic acid is sourced from PubChem (CID 154603339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).