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

C22H14F2N4O4 — CID 68867137

IUPACN-[2-fluoro-4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESO=C(C=Cc1ccc(F)cc1)Nc1ccc(-c2nc3ccc([N+](=O)[O-])cc3n2O)cc1F
InChIInChI=1S/C22H14F2N4O4/c23-15-5-1-13(2-6-15)3-10-21(29)25-18-8-4-14(11-17(18)24)22-26-19-9-7-16(28(31)32)12-20(19)27(22)30/h1-12,30H,(H,25,29)
InChIKeyUZLUJJZWKXTBGC-UHFFFAOYSA-N
MW436.37 g/mol
LogP4.78
Rot. Bonds5

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

N-[2-fluoro-4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 68867137) has the molecular formula C22H14F2N4O4 and a molecular weight of 436.37 g/mol. Its IUPAC name is N-[2-fluoro-4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[2-fluoro-4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
PubChem CID68867137
Molecular FormulaC22H14F2N4O4
Molecular Weight436.37 g/mol
Exact Mass436.10
IUPAC NameN-[2-fluoro-4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESO=C(C=Cc1ccc(F)cc1)Nc1ccc(-c2nc3ccc([N+](=O)[O-])cc3n2O)cc1F
InChIInChI=1S/C22H14F2N4O4/c23-15-5-1-13(2-6-15)3-10-21(29)25-18-8-4-14(11-17(18)24)22-26-19-9-7-16(28(31)32)12-20(19)27(22)30/h1-12,30H,(H,25,29)
InChIKeyUZLUJJZWKXTBGC-UHFFFAOYSA-N
XLogP4.78
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.37
LogP ≤ 54.78
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'}

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Related Compounds

N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-methylphenyl)prop-2-enamide
CID 73024051
(E)-N-[3-fluoro-4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-methylphenyl)prop-2-enamide
CID 89231001
(E)-3-(4-cyanophenyl)-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]prop-2-enamide
CID 11711564
N-[2-ethyl-4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-4-fluorobenzamide
CID 25059283
2-[4-[3-(4-fluorophenyl)prop-2-enoylamino]phenyl]-3-hydroxybenzimidazole-5-carboxylic acid
CID 67068824
N-[3-fluoro-4-(1-hydroxy-6-nitroimidazo[4,5-b]pyridin-2-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
CID 74424460
(E)-3-(4-fluorophenyl)-N-(2-hydroxy-5-nitrophenyl)prop-2-enamide
CID 17342492
(E)-3-(furan-2-yl)-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]prop-2-enamide
CID 11523955
(E)-N-(2-fluoro-4-iodophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 84550562
2-(4-chlorophenyl)-1-hydroxy-6-nitrobenzimidazole
CID 1476973
1-hydroxy-2-(4-methylphenyl)-6-nitrobenzimidazole
CID 59754379
(E)-3-(2,4-dimethoxyphenyl)-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]prop-2-enamide
CID 25062136

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of N-[2-fluoro-4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide (CID 68867137) is N-[2-fluoro-4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for N-[2-fluoro-4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for N-[2-fluoro-4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide is O=C(C=Cc1ccc(F)cc1)Nc1ccc(-c2nc3ccc([N+](=O)[O-])cc3n2O)cc1F.
What is the InChIKey of N-[2-fluoro-4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide?
The InChIKey is UZLUJJZWKXTBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F2N4O4/c23-15-5-1-13(2-6-15)3-10-21(29)25-18-8-4-14(11-17(18)24)22-26-19-9-7-16(28(31)32)12-20(19)27(22)30/h1-12,30H,(H,25,29).
What are the key properties of N-[2-fluoro-4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide?
N-[2-fluoro-4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 436.37 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 68867137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).