(E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(4-nitrophenyl)prop-2-enamide

C22H16N4O3 — CID 6012174

IUPAC(E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccccc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C22H16N4O3/c27-21(14-11-15-9-12-16(13-10-15)26(28)29)23-18-6-2-1-5-17(18)22-24-19-7-3-4-8-20(19)25-22/h1-14H,(H,23,27)(H,24,25)/b14-11+
InChIKeyXRCWCAYQOHZJBZ-SDNWHVSQSA-N
MW384.40 g/mol
LogP4.79
Rot. Bonds5

About (E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(4-nitrophenyl)prop-2-enamide

(E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 6012174) has the molecular formula C22H16N4O3 and a molecular weight of 384.40 g/mol. Its IUPAC name is (E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID6012174
Molecular FormulaC22H16N4O3
Molecular Weight384.40 g/mol
Exact Mass384.12
IUPAC Name(E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccccc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C22H16N4O3/c27-21(14-11-15-9-12-16(13-10-15)26(28)29)23-18-6-2-1-5-17(18)22-24-19-7-3-4-8-20(19)25-22/h1-14H,(H,23,27)(H,24,25)/b14-11+
InChIKeyXRCWCAYQOHZJBZ-SDNWHVSQSA-N
XLogP4.79
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

4-[(E)-3-[2-(1H-benzimidazol-2-yl)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134002526
(E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(1,3-benzothiazol-2-yl)prop-2-enamide
CID 134059388
3-(4-nitrophenyl)-N-[3-[3-(4-nitrophenyl)prop-2-enoylamino]naphthalen-2-yl]prop-2-enamide
CID 3974611
N-(2-iodophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 4591037
(E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-[3-(phenylsulfamoyl)phenyl]prop-2-enamide
CID 155125753
N-[2-(1H-benzimidazol-2-yl)phenyl]acetamide
CID 5137262
(E)-N-(2-imidazo[1,2-a]pyridin-2-ylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 121148960
3-(4-nitrophenyl)-N-(2-pyrazol-1-ylphenyl)prop-2-enamide
CID 91942402
N-[2-(1H-benzimidazol-2-yl)phenyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 175047452
(E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-[3-[(3-methylphenyl)sulfonylmethyl]phenyl]prop-2-enamide
CID 158020674
(E)-3-(4-nitrophenyl)-N-quinolin-3-ylprop-2-enamide
CID 5372765
4-nitro-N-[2-(4-oxo-3H-quinazolin-2-yl)phenyl]benzamide
CID 136739934

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(4-nitrophenyl)prop-2-enamide (CID 6012174) is (E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(4-nitrophenyl)prop-2-enamide is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccccc1-c1nc2ccccc2[nH]1.
What is the InChIKey of (E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is XRCWCAYQOHZJBZ-SDNWHVSQSA-N. The full InChI is InChI=1S/C22H16N4O3/c27-21(14-11-15-9-12-16(13-10-15)26(28)29)23-18-6-2-1-5-17(18)22-24-19-7-3-4-8-20(19)25-22/h1-14H,(H,23,27)(H,24,25)/b14-11+.
What are the key properties of (E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 384.40 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 6012174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).