(E)-2-(1H-benzimidazol-2-yl)-3-(4-chloro-3-nitrophenyl)-N-(furan-2-ylmethyl)prop-2-enamide

C21H15ClN4O4 — CID 6223723

IUPAC(E)-2-(1H-benzimidazol-2-yl)-3-(4-chloro-3-nitrophenyl)-N-(furan-2-ylmethyl)prop-2-enamide
SMILESO=C(NCc1ccco1)/C(=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H15ClN4O4/c22-16-8-7-13(11-19(16)26(28)29)10-15(21(27)23-12-14-4-3-9-30-14)20-24-17-5-1-2-6-18(17)25-20/h1-11H,12H2,(H,23,27)(H,24,25)/b15-10+
InChIKeyRTCWSQHJIZYNRI-XNTDXEJSSA-N
MW422.83 g/mol
LogP4.57
Rot. Bonds6

About (E)-2-(1H-benzimidazol-2-yl)-3-(4-chloro-3-nitrophenyl)-N-(furan-2-ylmethyl)prop-2-enamide

(E)-2-(1H-benzimidazol-2-yl)-3-(4-chloro-3-nitrophenyl)-N-(furan-2-ylmethyl)prop-2-enamide (PubChem CID 6223723) has the molecular formula C21H15ClN4O4 and a molecular weight of 422.83 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-3-(4-chloro-3-nitrophenyl)-N-(furan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-(1H-benzimidazol-2-yl)-3-(4-chloro-3-nitrophenyl)-N-(furan-2-ylmethyl)prop-2-enamide
PubChem CID6223723
Molecular FormulaC21H15ClN4O4
Molecular Weight422.83 g/mol
Exact Mass422.08
IUPAC Name(E)-2-(1H-benzimidazol-2-yl)-3-(4-chloro-3-nitrophenyl)-N-(furan-2-ylmethyl)prop-2-enamide
SMILESO=C(NCc1ccco1)/C(=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H15ClN4O4/c22-16-8-7-13(11-19(16)26(28)29)10-15(21(27)23-12-14-4-3-9-30-14)20-24-17-5-1-2-6-18(17)25-20/h1-11H,12H2,(H,23,27)(H,24,25)/b15-10+
InChIKeyRTCWSQHJIZYNRI-XNTDXEJSSA-N
XLogP4.57
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.83
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze (E)-2-(1H-benzimidazol-2-yl)-3-(4-chloro-3-nitrophenyl)-N-(furan-2-ylmethyl)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

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-(4-chloro-3-nitrophenyl)-N-(furan-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-(4-chloro-3-nitrophenyl)-N-(furan-2-ylmethyl)prop-2-enamide (CID 6223723) is (E)-2-(1H-benzimidazol-2-yl)-3-(4-chloro-3-nitrophenyl)-N-(furan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-2-(1H-benzimidazol-2-yl)-3-(4-chloro-3-nitrophenyl)-N-(furan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-3-(4-chloro-3-nitrophenyl)-N-(furan-2-ylmethyl)prop-2-enamide is O=C(NCc1ccco1)/C(=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1nc2ccccc2[nH]1.
What is the InChIKey of (E)-2-(1H-benzimidazol-2-yl)-3-(4-chloro-3-nitrophenyl)-N-(furan-2-ylmethyl)prop-2-enamide?
The InChIKey is RTCWSQHJIZYNRI-XNTDXEJSSA-N. The full InChI is InChI=1S/C21H15ClN4O4/c22-16-8-7-13(11-19(16)26(28)29)10-15(21(27)23-12-14-4-3-9-30-14)20-24-17-5-1-2-6-18(17)25-20/h1-11H,12H2,(H,23,27)(H,24,25)/b15-10+.
What are the key properties of (E)-2-(1H-benzimidazol-2-yl)-3-(4-chloro-3-nitrophenyl)-N-(furan-2-ylmethyl)prop-2-enamide?
(E)-2-(1H-benzimidazol-2-yl)-3-(4-chloro-3-nitrophenyl)-N-(furan-2-ylmethyl)prop-2-enamide has a molecular weight of 422.83 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1H-benzimidazol-2-yl)-3-(4-chloro-3-nitrophenyl)-N-(furan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 6223723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).