2-[4-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]phenyl]acetic acid

C27H19ClN2O3 — CID 59267457

IUPAC2-[4-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Oc2nc3cc(-c4ccc(-c5ccccc5)cc4)c(Cl)cc3[nH]2)cc1
InChIInChI=1S/C27H19ClN2O3/c28-23-16-25-24(29-27(30-25)33-21-12-6-17(7-13-21)14-26(31)32)15-22(23)20-10-8-19(9-11-20)18-4-2-1-3-5-18/h1-13,15-16H,14H2,(H,29,30)(H,31,32)
InChIKeyPPWFFPINFRWBIA-UHFFFAOYSA-N
MW454.91 g/mol
LogP6.97
Rot. Bonds6

About 2-[4-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]phenyl]acetic acid

2-[4-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]phenyl]acetic acid (PubChem CID 59267457) has the molecular formula C27H19ClN2O3 and a molecular weight of 454.91 g/mol. Its IUPAC name is 2-[4-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]phenyl]acetic acid
PubChem CID59267457
Molecular FormulaC27H19ClN2O3
Molecular Weight454.91 g/mol
Exact Mass454.11
IUPAC Name2-[4-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Oc2nc3cc(-c4ccc(-c5ccccc5)cc4)c(Cl)cc3[nH]2)cc1
InChIInChI=1S/C27H19ClN2O3/c28-23-16-25-24(29-27(30-25)33-21-12-6-17(7-13-21)14-26(31)32)15-22(23)20-10-8-19(9-11-20)18-4-2-1-3-5-18/h1-13,15-16H,14H2,(H,29,30)(H,31,32)
InChIKeyPPWFFPINFRWBIA-UHFFFAOYSA-N
XLogP6.97
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.91
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]phenyl]acetic acid?
The IUPAC name of 2-[4-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]phenyl]acetic acid (CID 59267457) is 2-[4-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]phenyl]acetic acid is O=C(O)Cc1ccc(Oc2nc3cc(-c4ccc(-c5ccccc5)cc4)c(Cl)cc3[nH]2)cc1.
What is the InChIKey of 2-[4-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]phenyl]acetic acid?
The InChIKey is PPWFFPINFRWBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClN2O3/c28-23-16-25-24(29-27(30-25)33-21-12-6-17(7-13-21)14-26(31)32)15-22(23)20-10-8-19(9-11-20)18-4-2-1-3-5-18/h1-13,15-16H,14H2,(H,29,30)(H,31,32).
What are the key properties of 2-[4-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]phenyl]acetic acid?
2-[4-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]phenyl]acetic acid has a molecular weight of 454.91 g/mol, XLogP of 6.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]phenyl]acetic acid is sourced from PubChem (CID 59267457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).