4-(6-chloro-1H-benzimidazol-2-yl)-3-(4-phenylphenyl)butanoic acid;hydrochloride

C23H20Cl2N2O2 — CID 45381424

IUPAC4-(6-chloro-1H-benzimidazol-2-yl)-3-(4-phenylphenyl)butanoic acid;hydrochloride
SMILESCl.O=C(O)CC(Cc1nc2ccc(Cl)cc2[nH]1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H19ClN2O2.ClH/c24-19-10-11-20-21(14-19)26-22(25-20)12-18(13-23(27)28)17-8-6-16(7-9-17)15-4-2-1-3-5-15;/h1-11,14,18H,12-13H2,(H,25,26)(H,27,28);1H
InChIKeyWHFMVHBOSGASOO-UHFFFAOYSA-N
MW427.33 g/mol
LogP6.11
Rot. Bonds6

About 4-(6-chloro-1H-benzimidazol-2-yl)-3-(4-phenylphenyl)butanoic acid;hydrochloride

4-(6-chloro-1H-benzimidazol-2-yl)-3-(4-phenylphenyl)butanoic acid;hydrochloride (PubChem CID 45381424) has the molecular formula C23H20Cl2N2O2 and a molecular weight of 427.33 g/mol. Its IUPAC name is 4-(6-chloro-1H-benzimidazol-2-yl)-3-(4-phenylphenyl)butanoic acid;hydrochloride.

Molecular Properties

Compound Name4-(6-chloro-1H-benzimidazol-2-yl)-3-(4-phenylphenyl)butanoic acid;hydrochloride
PubChem CID45381424
Molecular FormulaC23H20Cl2N2O2
Molecular Weight427.33 g/mol
Exact Mass426.09
IUPAC Name4-(6-chloro-1H-benzimidazol-2-yl)-3-(4-phenylphenyl)butanoic acid;hydrochloride
SMILESCl.O=C(O)CC(Cc1nc2ccc(Cl)cc2[nH]1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H19ClN2O2.ClH/c24-19-10-11-20-21(14-19)26-22(25-20)12-18(13-23(27)28)17-8-6-16(7-9-17)15-4-2-1-3-5-15;/h1-11,14,18H,12-13H2,(H,25,26)(H,27,28);1H
InChIKeyWHFMVHBOSGASOO-UHFFFAOYSA-N
XLogP6.11
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.33
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-1H-benzimidazol-2-yl)-3-(4-phenylphenyl)butanoic acid;hydrochloride?
The IUPAC name of 4-(6-chloro-1H-benzimidazol-2-yl)-3-(4-phenylphenyl)butanoic acid;hydrochloride (CID 45381424) is 4-(6-chloro-1H-benzimidazol-2-yl)-3-(4-phenylphenyl)butanoic acid;hydrochloride.
What is the SMILES notation for 4-(6-chloro-1H-benzimidazol-2-yl)-3-(4-phenylphenyl)butanoic acid;hydrochloride?
The canonical SMILES for 4-(6-chloro-1H-benzimidazol-2-yl)-3-(4-phenylphenyl)butanoic acid;hydrochloride is Cl.O=C(O)CC(Cc1nc2ccc(Cl)cc2[nH]1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 4-(6-chloro-1H-benzimidazol-2-yl)-3-(4-phenylphenyl)butanoic acid;hydrochloride?
The InChIKey is WHFMVHBOSGASOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O2.ClH/c24-19-10-11-20-21(14-19)26-22(25-20)12-18(13-23(27)28)17-8-6-16(7-9-17)15-4-2-1-3-5-15;/h1-11,14,18H,12-13H2,(H,25,26)(H,27,28);1H.
What are the key properties of 4-(6-chloro-1H-benzimidazol-2-yl)-3-(4-phenylphenyl)butanoic acid;hydrochloride?
4-(6-chloro-1H-benzimidazol-2-yl)-3-(4-phenylphenyl)butanoic acid;hydrochloride has a molecular weight of 427.33 g/mol, XLogP of 6.11, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-1H-benzimidazol-2-yl)-3-(4-phenylphenyl)butanoic acid;hydrochloride is sourced from PubChem (CID 45381424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).