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

C31H26N4O4 — CID 10414268

IUPACmethyl 3-[4-[[3-[(4-nitrophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(NCc3cncn3Cc3ccc([N+](=O)[O-])cc3)cc2-c2ccccc2)c1
InChIInChI=1S/C31H26N4O4/c1-39-31(36)25-9-5-8-24(16-25)29-15-12-26(17-30(29)23-6-3-2-4-7-23)33-19-28-18-32-21-34(28)20-22-10-13-27(14-11-22)35(37)38/h2-18,21,33H,19-20H2,1H3
InChIKeyUFMVMYNPAOPEML-UHFFFAOYSA-N
MW518.57 g/mol
LogP6.57
Rot. Bonds9

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

methyl 3-[4-[[3-[(4-nitrophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoate (PubChem CID 10414268) has the molecular formula C31H26N4O4 and a molecular weight of 518.57 g/mol. Its IUPAC name is methyl 3-[4-[[3-[(4-nitrophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-[[3-[(4-nitrophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoate
PubChem CID10414268
Molecular FormulaC31H26N4O4
Molecular Weight518.57 g/mol
Exact Mass518.20
IUPAC Namemethyl 3-[4-[[3-[(4-nitrophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(NCc3cncn3Cc3ccc([N+](=O)[O-])cc3)cc2-c2ccccc2)c1
InChIInChI=1S/C31H26N4O4/c1-39-31(36)25-9-5-8-24(16-25)29-15-12-26(17-30(29)23-6-3-2-4-7-23)33-19-28-18-32-21-34(28)20-22-10-13-27(14-11-22)35(37)38/h2-18,21,33H,19-20H2,1H3
InChIKeyUFMVMYNPAOPEML-UHFFFAOYSA-N
XLogP6.57
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.57
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 10116294
CID 10116294
CID 11092095
CID 11092095
CID 10273109
CID 10273109
CID 10368640
CID 10368640
CID 11071188
CID 11071188
CID 44157115
CID 44157115
CID 44157116
CID 44157116
CID 44157117
CID 44157117
CID 44157118
CID 44157118
CID 44157119
CID 44157119
CID 44157120
CID 44157120
CID 44157192
CID 44157192

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[3-[(4-nitrophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoate?
The IUPAC name of methyl 3-[4-[[3-[(4-nitrophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoate (CID 10414268) is methyl 3-[4-[[3-[(4-nitrophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoate.
What is the SMILES notation for methyl 3-[4-[[3-[(4-nitrophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoate?
The canonical SMILES for methyl 3-[4-[[3-[(4-nitrophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoate is COC(=O)c1cccc(-c2ccc(NCc3cncn3Cc3ccc([N+](=O)[O-])cc3)cc2-c2ccccc2)c1.
What is the InChIKey of methyl 3-[4-[[3-[(4-nitrophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoate?
The InChIKey is UFMVMYNPAOPEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N4O4/c1-39-31(36)25-9-5-8-24(16-25)29-15-12-26(17-30(29)23-6-3-2-4-7-23)33-19-28-18-32-21-34(28)20-22-10-13-27(14-11-22)35(37)38/h2-18,21,33H,19-20H2,1H3.
What are the key properties of methyl 3-[4-[[3-[(4-nitrophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoate?
methyl 3-[4-[[3-[(4-nitrophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoate has a molecular weight of 518.57 g/mol, XLogP of 6.57, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[3-[(4-nitrophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoate is sourced from PubChem (CID 10414268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).