N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-methylphenyl)prop-2-enamide

C23H18N4O4 — CID 73024051

IUPACN-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(C=CC(=O)Nc2ccc(-c3nc4ccc([N+](=O)[O-])cc4n3O)cc2)cc1
InChIInChI=1S/C23H18N4O4/c1-15-2-4-16(5-3-15)6-13-22(28)24-18-9-7-17(8-10-18)23-25-20-12-11-19(27(30)31)14-21(20)26(23)29/h2-14,29H,1H3,(H,24,28)
InChIKeyMINCGYPEMCVSCT-UHFFFAOYSA-N
MW414.42 g/mol
LogP4.81
Rot. Bonds5

About N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-methylphenyl)prop-2-enamide

N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-methylphenyl)prop-2-enamide (PubChem CID 73024051) has the molecular formula C23H18N4O4 and a molecular weight of 414.42 g/mol. Its IUPAC name is N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-methylphenyl)prop-2-enamide
PubChem CID73024051
Molecular FormulaC23H18N4O4
Molecular Weight414.42 g/mol
Exact Mass414.13
IUPAC NameN-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(C=CC(=O)Nc2ccc(-c3nc4ccc([N+](=O)[O-])cc4n3O)cc2)cc1
InChIInChI=1S/C23H18N4O4/c1-15-2-4-16(5-3-15)6-13-22(28)24-18-9-7-17(8-10-18)23-25-20-12-11-19(27(30)31)14-21(20)26(23)29/h2-14,29H,1H3,(H,24,28)
InChIKeyMINCGYPEMCVSCT-UHFFFAOYSA-N
XLogP4.81
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-methylphenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(4-cyanophenyl)-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]prop-2-enamide
CID 11711564
(E)-N-[3-fluoro-4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-methylphenyl)prop-2-enamide
CID 89231001
(E)-N-[4-(6-amino-1-hydroxybenzimidazol-2-yl)phenyl]-3-(4-methylphenyl)prop-2-enamide
CID 89209710
(E)-3-(furan-2-yl)-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]prop-2-enamide
CID 11523955
(E)-3-(2,4-dimethoxyphenyl)-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]prop-2-enamide
CID 25062136
1-hydroxy-2-(4-methylphenyl)-6-nitrobenzimidazole
CID 59754379
N-[2-fluoro-4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
CID 68867137
2-[2-[4-[3-(4-acetylphenyl)prop-2-enoylamino]phenyl]-1-hydroxy-6-nitrobenzimidazol-4-yl]acetic acid
CID 67068817
4-hydroxy-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]benzamide
CID 11718063
3-(6-ethynyl-3-pyridinyl)-N-[4-(1-hydroxy-6-methylbenzimidazol-2-yl)phenyl]prop-2-enamide
CID 90890049
2-[4-[3-(4-fluorophenyl)prop-2-enoylamino]phenyl]-3-hydroxybenzimidazole-5-carboxylic acid
CID 67068824
3-fluoro-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]benzamide
CID 11589237

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-methylphenyl)prop-2-enamide?
The IUPAC name of N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-methylphenyl)prop-2-enamide (CID 73024051) is N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-methylphenyl)prop-2-enamide is Cc1ccc(C=CC(=O)Nc2ccc(-c3nc4ccc([N+](=O)[O-])cc4n3O)cc2)cc1.
What is the InChIKey of N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-methylphenyl)prop-2-enamide?
The InChIKey is MINCGYPEMCVSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O4/c1-15-2-4-16(5-3-15)6-13-22(28)24-18-9-7-17(8-10-18)23-25-20-12-11-19(27(30)31)14-21(20)26(23)29/h2-14,29H,1H3,(H,24,28).
What are the key properties of N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-methylphenyl)prop-2-enamide?
N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-methylphenyl)prop-2-enamide has a molecular weight of 414.42 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 73024051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).