methyl 2-phenyl-4-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methylamino]benzoate

C31H27N3O2 — CID 10116294

IUPACmethyl 2-phenyl-4-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methylamino]benzoate
SMILESCOC(=O)c1ccc(NCc2cncn2Cc2ccc(-c3ccccc3)cc2)cc1-c1ccccc1
InChIInChI=1S/C31H27N3O2/c1-36-31(35)29-17-16-27(18-30(29)26-10-6-3-7-11-26)33-20-28-19-32-22-34(28)21-23-12-14-25(15-13-23)24-8-4-2-5-9-24/h2-19,22,33H,20-21H2,1H3
InChIKeyVMAFRKXSCVNFRK-UHFFFAOYSA-N
MW473.58 g/mol
LogP6.66
Rot. Bonds8

About methyl 2-phenyl-4-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methylamino]benzoate

methyl 2-phenyl-4-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methylamino]benzoate (PubChem CID 10116294) has the molecular formula C31H27N3O2 and a molecular weight of 473.58 g/mol. Its IUPAC name is methyl 2-phenyl-4-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-phenyl-4-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methylamino]benzoate
PubChem CID10116294
Molecular FormulaC31H27N3O2
Molecular Weight473.58 g/mol
Exact Mass473.21
IUPAC Namemethyl 2-phenyl-4-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methylamino]benzoate
SMILESCOC(=O)c1ccc(NCc2cncn2Cc2ccc(-c3ccccc3)cc2)cc1-c1ccccc1
InChIInChI=1S/C31H27N3O2/c1-36-31(35)29-17-16-27(18-30(29)26-10-6-3-7-11-26)33-20-28-19-32-22-34(28)21-23-12-14-25(15-13-23)24-8-4-2-5-9-24/h2-19,22,33H,20-21H2,1H3
InChIKeyVMAFRKXSCVNFRK-UHFFFAOYSA-N
XLogP6.66
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.58
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-phenyl-4-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methylamino]benzoate with MolForge

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Related Compounds

Methyl 4-(7-fluoro-6-pyridin-4-ylbenzimidazol-1-yl)benzoate
CID 146316027
ethyl 4-[({[2-(1H-imidazol-4-yl)ethyl]amino}carbonyl)amino]benzoate
CID 6460733
3-[4-[[3-[(4-Cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoic acid
CID 11092095
Benzyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate
CID 44547475
ethyl 4-({[3-(1H-imidazol-1-yl)propyl]carbamothioyl}amino)benzoate
CID 2891425
4-[2-(5,6-Dimethyl-benzoimidazol-1-yl)-acetylamino]-benzoic acid ethyl ester
CID 1147047
Methyl 4-[[[[3-(1H-imidazol-1-yl)propyl]amino]thioxomethyl]amino]benzoate
CID 3192431
Ethyl 3-[(4-tert-butylbenzoyl)amino]-4-imidazol-1-ylbenzoate
CID 5055844
Methyl 4-[[3-[(2-aminophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzoate
CID 10273109
Methyl 3-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoate
CID 10368640
Methyl 3-[4-[[3-[(4-nitrophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoate
CID 10414268
3-[4-[[3-[(4-Nitrophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoic acid
CID 11071188

Frequently Asked Questions

What is the IUPAC name of methyl 2-phenyl-4-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methylamino]benzoate?
The IUPAC name of methyl 2-phenyl-4-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methylamino]benzoate (CID 10116294) is methyl 2-phenyl-4-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methylamino]benzoate.
What is the SMILES notation for methyl 2-phenyl-4-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methylamino]benzoate?
The canonical SMILES for methyl 2-phenyl-4-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methylamino]benzoate is COC(=O)c1ccc(NCc2cncn2Cc2ccc(-c3ccccc3)cc2)cc1-c1ccccc1.
What is the InChIKey of methyl 2-phenyl-4-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methylamino]benzoate?
The InChIKey is VMAFRKXSCVNFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O2/c1-36-31(35)29-17-16-27(18-30(29)26-10-6-3-7-11-26)33-20-28-19-32-22-34(28)21-23-12-14-25(15-13-23)24-8-4-2-5-9-24/h2-19,22,33H,20-21H2,1H3.
What are the key properties of methyl 2-phenyl-4-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methylamino]benzoate?
methyl 2-phenyl-4-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methylamino]benzoate has a molecular weight of 473.58 g/mol, XLogP of 6.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-phenyl-4-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methylamino]benzoate is sourced from PubChem (CID 10116294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).