(E)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide

C21H14ClN3O4 — CID 24996063

IUPAC(E)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
SMILESN#C/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C21H14ClN3O4/c22-19-7-2-1-4-15(19)13-24-21(26)16(12-23)11-18-8-9-20(29-18)14-5-3-6-17(10-14)25(27)28/h1-11H,13H2,(H,24,26)/b16-11+
InChIKeyOBWOQGULIXXXBG-LFIBNONCSA-N
MW407.81 g/mol
LogP4.73
Rot. Bonds6

About (E)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide

(E)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide (PubChem CID 24996063) has the molecular formula C21H14ClN3O4 and a molecular weight of 407.81 g/mol. Its IUPAC name is (E)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
PubChem CID24996063
Molecular FormulaC21H14ClN3O4
Molecular Weight407.81 g/mol
Exact Mass407.07
IUPAC Name(E)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
SMILESN#C/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C21H14ClN3O4/c22-19-7-2-1-4-15(19)13-24-21(26)16(12-23)11-18-8-9-20(29-18)14-5-3-6-17(10-14)25(27)28/h1-11H,13H2,(H,24,26)/b16-11+
InChIKeyOBWOQGULIXXXBG-LFIBNONCSA-N
XLogP4.73
TPSA109.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.81
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]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)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide (CID 24996063) is (E)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide is N#C/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)C(=O)NCc1ccccc1Cl.
What is the InChIKey of (E)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide?
The InChIKey is OBWOQGULIXXXBG-LFIBNONCSA-N. The full InChI is InChI=1S/C21H14ClN3O4/c22-19-7-2-1-4-15(19)13-24-21(26)16(12-23)11-18-8-9-20(29-18)14-5-3-6-17(10-14)25(27)28/h1-11H,13H2,(H,24,26)/b16-11+.
What are the key properties of (E)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide?
(E)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 407.81 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 24996063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).