3-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoic acid

C31H24N4O2 — CID 11092095

IUPAC3-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoic acid
SMILESN#Cc1ccc(Cn2cncc2CNc2ccc(-c3cccc(C(=O)O)c3)c(-c3ccccc3)c2)cc1
InChIInChI=1S/C31H24N4O2/c32-17-22-9-11-23(12-10-22)20-35-21-33-18-28(35)19-34-27-13-14-29(25-7-4-8-26(15-25)31(36)37)30(16-27)24-5-2-1-3-6-24/h1-16,18,21,34H,19-20H2,(H,36,37)
InChIKeyLANNGAZONSVWID-UHFFFAOYSA-N
MW484.56 g/mol
LogP6.45
Rot. Bonds8

About 3-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoic acid

3-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoic acid (PubChem CID 11092095) has the molecular formula C31H24N4O2 and a molecular weight of 484.56 g/mol. Its IUPAC name is 3-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoic acid.

Molecular Properties

Compound Name3-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoic acid
PubChem CID11092095
Molecular FormulaC31H24N4O2
Molecular Weight484.56 g/mol
Exact Mass484.19
IUPAC Name3-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoic acid
SMILESN#Cc1ccc(Cn2cncc2CNc2ccc(-c3cccc(C(=O)O)c3)c(-c3ccccc3)c2)cc1
InChIInChI=1S/C31H24N4O2/c32-17-22-9-11-23(12-10-22)20-35-21-33-18-28(35)19-34-27-13-14-29(25-7-4-8-26(15-25)31(36)37)30(16-27)24-5-2-1-3-6-24/h1-16,18,21,34H,19-20H2,(H,36,37)
InChIKeyLANNGAZONSVWID-UHFFFAOYSA-N
XLogP6.45
TPSA90.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.56
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoic acid?
The IUPAC name of 3-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoic acid (CID 11092095) is 3-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoic acid.
What is the SMILES notation for 3-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoic acid?
The canonical SMILES for 3-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoic acid is N#Cc1ccc(Cn2cncc2CNc2ccc(-c3cccc(C(=O)O)c3)c(-c3ccccc3)c2)cc1.
What is the InChIKey of 3-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoic acid?
The InChIKey is LANNGAZONSVWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N4O2/c32-17-22-9-11-23(12-10-22)20-35-21-33-18-28(35)19-34-27-13-14-29(25-7-4-8-26(15-25)31(36)37)30(16-27)24-5-2-1-3-6-24/h1-16,18,21,34H,19-20H2,(H,36,37).
What are the key properties of 3-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoic acid?
3-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoic acid has a molecular weight of 484.56 g/mol, XLogP of 6.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoic acid is sourced from PubChem (CID 11092095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).