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

C20H14N4O5 — CID 11523955

IUPAC(E)-3-(furan-2-yl)-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccco1)Nc1ccc(-c2nc3ccc([N+](=O)[O-])cc3n2O)cc1
InChIInChI=1S/C20H14N4O5/c25-19(10-8-16-2-1-11-29-16)21-14-5-3-13(4-6-14)20-22-17-9-7-15(24(27)28)12-18(17)23(20)26/h1-12,26H,(H,21,25)/b10-8+
InChIKeyXFKFBWOYPGXYMR-CSKARUKUSA-N
MW390.36 g/mol
LogP4.09
Rot. Bonds5

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

(E)-3-(furan-2-yl)-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]prop-2-enamide (PubChem CID 11523955) has the molecular formula C20H14N4O5 and a molecular weight of 390.36 g/mol. Its IUPAC name is (E)-3-(furan-2-yl)-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(furan-2-yl)-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]prop-2-enamide
PubChem CID11523955
Molecular FormulaC20H14N4O5
Molecular Weight390.36 g/mol
Exact Mass390.10
IUPAC Name(E)-3-(furan-2-yl)-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccco1)Nc1ccc(-c2nc3ccc([N+](=O)[O-])cc3n2O)cc1
InChIInChI=1S/C20H14N4O5/c25-19(10-8-16-2-1-11-29-16)21-14-5-3-13(4-6-14)20-22-17-9-7-15(24(27)28)12-18(17)23(20)26/h1-12,26H,(H,21,25)/b10-8+
InChIKeyXFKFBWOYPGXYMR-CSKARUKUSA-N
XLogP4.09
TPSA123.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-3-(4-cyanophenyl)-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]prop-2-enamide
CID 11711564
(E)-3-(2,4-dimethoxyphenyl)-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]prop-2-enamide
CID 25062136
(E)-3-(furan-2-yl)-N-[4-(4-nitrophenyl)sulfonylphenyl]prop-2-enamide
CID 8922508
4-hydroxy-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]benzamide
CID 11718063
3-fluoro-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]benzamide
CID 11589237
(E)-N-[3-fluoro-4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-methylphenyl)prop-2-enamide
CID 89231001
1-hydroxy-2-(4-methylphenyl)-6-nitrobenzimidazole
CID 59754379
N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-phenylpropanamide
CID 11567570
N-[2-fluoro-4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
CID 68867137
2-(4-chlorophenyl)-1-hydroxy-6-nitrobenzimidazole
CID 1476973
1-hydroxy-6-nitro-2-pyridin-4-ylbenzimidazole
CID 59754587

Frequently Asked Questions

What is the IUPAC name of (E)-3-(furan-2-yl)-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(furan-2-yl)-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]prop-2-enamide (CID 11523955) is (E)-3-(furan-2-yl)-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(furan-2-yl)-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(furan-2-yl)-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]prop-2-enamide is O=C(/C=C/c1ccco1)Nc1ccc(-c2nc3ccc([N+](=O)[O-])cc3n2O)cc1.
What is the InChIKey of (E)-3-(furan-2-yl)-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]prop-2-enamide?
The InChIKey is XFKFBWOYPGXYMR-CSKARUKUSA-N. The full InChI is InChI=1S/C20H14N4O5/c25-19(10-8-16-2-1-11-29-16)21-14-5-3-13(4-6-14)20-22-17-9-7-15(24(27)28)12-18(17)23(20)26/h1-12,26H,(H,21,25)/b10-8+.
What are the key properties of (E)-3-(furan-2-yl)-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]prop-2-enamide?
(E)-3-(furan-2-yl)-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]prop-2-enamide has a molecular weight of 390.36 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(furan-2-yl)-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 11523955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).