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

C30H26N4O2 — CID 10972793

IUPAC3-[4-[[3-[(4-aminophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoic acid
SMILESNc1ccc(Cn2cncc2CNc2ccc(-c3cccc(C(=O)O)c3)c(-c3ccccc3)c2)cc1
InChIInChI=1S/C30H26N4O2/c31-25-11-9-21(10-12-25)19-34-20-32-17-27(34)18-33-26-13-14-28(23-7-4-8-24(15-23)30(35)36)29(16-26)22-5-2-1-3-6-22/h1-17,20,33H,18-19,31H2,(H,35,36)
InChIKeyVUEFSYMFLPPOHV-UHFFFAOYSA-N
MW474.56 g/mol
LogP6.16
Rot. Bonds8

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

3-[4-[[3-[(4-aminophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoic acid (PubChem CID 10972793) has the molecular formula C30H26N4O2 and a molecular weight of 474.56 g/mol. Its IUPAC name is 3-[4-[[3-[(4-aminophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoic acid.

Molecular Properties

Compound Name3-[4-[[3-[(4-aminophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoic acid
PubChem CID10972793
Molecular FormulaC30H26N4O2
Molecular Weight474.56 g/mol
Exact Mass474.21
IUPAC Name3-[4-[[3-[(4-aminophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoic acid
SMILESNc1ccc(Cn2cncc2CNc2ccc(-c3cccc(C(=O)O)c3)c(-c3ccccc3)c2)cc1
InChIInChI=1S/C30H26N4O2/c31-25-11-9-21(10-12-25)19-34-20-32-17-27(34)18-33-26-13-14-28(23-7-4-8-24(15-23)30(35)36)29(16-26)22-5-2-1-3-6-22/h1-17,20,33H,18-19,31H2,(H,35,36)
InChIKeyVUEFSYMFLPPOHV-UHFFFAOYSA-N
XLogP6.16
TPSA93.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-[(4-aminophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoic acid?
The IUPAC name of 3-[4-[[3-[(4-aminophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoic acid (CID 10972793) is 3-[4-[[3-[(4-aminophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoic acid.
What is the SMILES notation for 3-[4-[[3-[(4-aminophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoic acid?
The canonical SMILES for 3-[4-[[3-[(4-aminophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoic acid is Nc1ccc(Cn2cncc2CNc2ccc(-c3cccc(C(=O)O)c3)c(-c3ccccc3)c2)cc1.
What is the InChIKey of 3-[4-[[3-[(4-aminophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoic acid?
The InChIKey is VUEFSYMFLPPOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O2/c31-25-11-9-21(10-12-25)19-34-20-32-17-27(34)18-33-26-13-14-28(23-7-4-8-24(15-23)30(35)36)29(16-26)22-5-2-1-3-6-22/h1-17,20,33H,18-19,31H2,(H,35,36).
What are the key properties of 3-[4-[[3-[(4-aminophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoic acid?
3-[4-[[3-[(4-aminophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoic acid has a molecular weight of 474.56 g/mol, XLogP of 6.16, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-[(4-aminophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoic acid is sourced from PubChem (CID 10972793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).