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

C30H24N4O4 — CID 11071188

IUPAC3-[4-[[3-[(4-nitrophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc(NCc3cncn3Cc3ccc([N+](=O)[O-])cc3)cc2-c2ccccc2)c1
InChIInChI=1S/C30H24N4O4/c35-30(36)24-8-4-7-23(15-24)28-14-11-25(16-29(28)22-5-2-1-3-6-22)32-18-27-17-31-20-33(27)19-21-9-12-26(13-10-21)34(37)38/h1-17,20,32H,18-19H2,(H,35,36)
InChIKeySEKKPFKIZQTNBV-UHFFFAOYSA-N
MW504.55 g/mol
LogP6.48
Rot. Bonds9

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

3-[4-[[3-[(4-nitrophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoic acid (PubChem CID 11071188) has the molecular formula C30H24N4O4 and a molecular weight of 504.55 g/mol. Its IUPAC name is 3-[4-[[3-[(4-nitrophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoic acid.

Molecular Properties

Compound Name3-[4-[[3-[(4-nitrophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoic acid
PubChem CID11071188
Molecular FormulaC30H24N4O4
Molecular Weight504.55 g/mol
Exact Mass504.18
IUPAC Name3-[4-[[3-[(4-nitrophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc(NCc3cncn3Cc3ccc([N+](=O)[O-])cc3)cc2-c2ccccc2)c1
InChIInChI=1S/C30H24N4O4/c35-30(36)24-8-4-7-23(15-24)28-14-11-25(16-29(28)22-5-2-1-3-6-22)32-18-27-17-31-20-33(27)19-21-9-12-26(13-10-21)34(37)38/h1-17,20,32H,18-19H2,(H,35,36)
InChIKeySEKKPFKIZQTNBV-UHFFFAOYSA-N
XLogP6.48
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.55
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-[(4-nitrophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoic acid?
The IUPAC name of 3-[4-[[3-[(4-nitrophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoic acid (CID 11071188) is 3-[4-[[3-[(4-nitrophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoic acid.
What is the SMILES notation for 3-[4-[[3-[(4-nitrophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoic acid?
The canonical SMILES for 3-[4-[[3-[(4-nitrophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoic acid is O=C(O)c1cccc(-c2ccc(NCc3cncn3Cc3ccc([N+](=O)[O-])cc3)cc2-c2ccccc2)c1.
What is the InChIKey of 3-[4-[[3-[(4-nitrophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoic acid?
The InChIKey is SEKKPFKIZQTNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4O4/c35-30(36)24-8-4-7-23(15-24)28-14-11-25(16-29(28)22-5-2-1-3-6-22)32-18-27-17-31-20-33(27)19-21-9-12-26(13-10-21)34(37)38/h1-17,20,32H,18-19H2,(H,35,36).
What are the key properties of 3-[4-[[3-[(4-nitrophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoic acid?
3-[4-[[3-[(4-nitrophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoic acid has a molecular weight of 504.55 g/mol, XLogP of 6.48, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-[(4-nitrophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoic acid is sourced from PubChem (CID 11071188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).