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

C23H17FN4O4 — CID 89231001

IUPAC(E)-N-[3-fluoro-4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)Nc2ccc(-c3nc4ccc([N+](=O)[O-])cc4n3O)c(F)c2)cc1
InChIInChI=1S/C23H17FN4O4/c1-14-2-4-15(5-3-14)6-11-22(29)25-16-7-9-18(19(24)12-16)23-26-20-10-8-17(28(31)32)13-21(20)27(23)30/h2-13,30H,1H3,(H,25,29)/b11-6+
InChIKeyNEUDLEAQZURBLO-IZZDOVSWSA-N
MW432.41 g/mol
LogP4.95
Rot. Bonds5

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

(E)-N-[3-fluoro-4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-methylphenyl)prop-2-enamide (PubChem CID 89231001) has the molecular formula C23H17FN4O4 and a molecular weight of 432.41 g/mol. Its IUPAC name is (E)-N-[3-fluoro-4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-fluoro-4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-methylphenyl)prop-2-enamide
PubChem CID89231001
Molecular FormulaC23H17FN4O4
Molecular Weight432.41 g/mol
Exact Mass432.12
IUPAC Name(E)-N-[3-fluoro-4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)Nc2ccc(-c3nc4ccc([N+](=O)[O-])cc4n3O)c(F)c2)cc1
InChIInChI=1S/C23H17FN4O4/c1-14-2-4-15(5-3-14)6-11-22(29)25-16-7-9-18(19(24)12-16)23-26-20-10-8-17(28(31)32)13-21(20)27(23)30/h2-13,30H,1H3,(H,25,29)/b11-6+
InChIKeyNEUDLEAQZURBLO-IZZDOVSWSA-N
XLogP4.95
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 54.95
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 (E)-N-[3-fluoro-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

N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-methylphenyl)prop-2-enamide
CID 73024051
N-[3-fluoro-4-(1-hydroxy-6-nitroimidazo[4,5-b]pyridin-2-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
CID 74424460
N-[2-fluoro-4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
CID 68867137
(E)-3-(4-cyanophenyl)-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]prop-2-enamide
CID 11711564
(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
3-(4-methylphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 759724
1-hydroxy-2-(4-methylphenyl)-6-nitrobenzimidazole
CID 59754379
2-[4-[3-(4-fluorophenyl)prop-2-enoylamino]phenyl]-3-hydroxybenzimidazole-5-carboxylic acid
CID 67068824
(E)-N-(2-methyl-5-nitrophenyl)-3-(4-methylphenyl)prop-2-enamide
CID 897528
(E)-N,3-bis(4-nitrophenyl)prop-2-enamide
CID 6147286

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-fluoro-4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[3-fluoro-4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-methylphenyl)prop-2-enamide (CID 89231001) is (E)-N-[3-fluoro-4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3-fluoro-4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[3-fluoro-4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-methylphenyl)prop-2-enamide is Cc1ccc(/C=C/C(=O)Nc2ccc(-c3nc4ccc([N+](=O)[O-])cc4n3O)c(F)c2)cc1.
What is the InChIKey of (E)-N-[3-fluoro-4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-methylphenyl)prop-2-enamide?
The InChIKey is NEUDLEAQZURBLO-IZZDOVSWSA-N. The full InChI is InChI=1S/C23H17FN4O4/c1-14-2-4-15(5-3-14)6-11-22(29)25-16-7-9-18(19(24)12-16)23-26-20-10-8-17(28(31)32)13-21(20)27(23)30/h2-13,30H,1H3,(H,25,29)/b11-6+.
What are the key properties of (E)-N-[3-fluoro-4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-methylphenyl)prop-2-enamide?
(E)-N-[3-fluoro-4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-methylphenyl)prop-2-enamide has a molecular weight of 432.41 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-fluoro-4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 89231001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).