(E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide

C21H20ClN3O4 — CID 7494065

About (E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide

(E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide (PubChem CID 7494065) has the molecular formula C21H20ClN3O4 and a molecular weight of 413.86 g/mol. Its IUPAC name is (E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide
• PubChem CID: 7494065
• Molecular Formula: C21H20ClN3O4
• Molecular Weight: 413.86 g/mol
• Exact Mass: 413.11
• IUPAC Name: (E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide
• SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)/C(C#N)=C/c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1
• InChI: InChI=1S/C21H20ClN3O4/c1-13-4-2-3-5-18(13)24-21(26)15(12-23)10-16-7-9-20(29-16)14-6-8-17(22)19(11-14)25(27)28/h6-11,13,18H,2-5H2,1H3,(H,24,26)/b15-10+/t13-,18+/m1/s1
• InChIKey: YOKNEJBWQCOFBD-UALBVZTRSA-N
• XLogP: 5.11
• TPSA: 109.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.86
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide?

The IUPAC name of (E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide (CID 7494065) is (E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide.

What is the SMILES notation for (E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide?

The canonical SMILES for (E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide is C[C@@H]1CCCC[C@@H]1NC(=O)/C(C#N)=C/c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1.

What is the InChIKey of (E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide?

The InChIKey is YOKNEJBWQCOFBD-UALBVZTRSA-N. The full InChI is InChI=1S/C21H20ClN3O4/c1-13-4-2-3-5-18(13)24-21(26)15(12-23)10-16-7-9-20(29-16)14-6-8-17(22)19(11-14)25(27)28/h6-11,13,18H,2-5H2,1H3,(H,24,26)/b15-10+/t13-,18+/m1/s1.

What are the key properties of (E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide?

(E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide has a molecular weight of 413.86 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide is sourced from PubChem (CID 7494065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).