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

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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).