(Z)-2-cyano-3-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide

C22H15Cl2N3O4 — CID 126238508

About (Z)-2-cyano-3-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide

(Z)-2-cyano-3-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide (PubChem CID 126238508) has the molecular formula C22H15Cl2N3O4 and a molecular weight of 456.29 g/mol. Its IUPAC name is (Z)-2-cyano-3-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide
• PubChem CID: 126238508
• Molecular Formula: C22H15Cl2N3O4
• Molecular Weight: 456.29 g/mol
• Exact Mass: 455.04
• IUPAC Name: (Z)-2-cyano-3-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide
• SMILES: C[C@@H](NC(=O)/C(C#N)=C\c1ccc(-c2cc([N+](=O)[O-])c(Cl)cc2Cl)o1)c1ccccc1
• InChI: InChI=1S/C22H15Cl2N3O4/c1-13(14-5-3-2-4-6-14)26-22(28)15(12-25)9-16-7-8-21(31-16)17-10-20(27(29)30)19(24)11-18(17)23/h2-11,13H,1H3,(H,26,28)/b15-9-/t13-/m1/s1
• InChIKey: QBDACAYBHZRBJO-MLJKTZRHSA-N
• XLogP: 5.95
• TPSA: 109.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.29
LogP ≤ 5	5.95
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 (Z)-2-cyano-3-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide (CID 126238508) is (Z)-2-cyano-3-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-3-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-3-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide is C[C@@H](NC(=O)/C(C#N)=C\c1ccc(-c2cc([N+](=O)[O-])c(Cl)cc2Cl)o1)c1ccccc1.

What is the InChIKey of (Z)-2-cyano-3-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide?

The InChIKey is QBDACAYBHZRBJO-MLJKTZRHSA-N. The full InChI is InChI=1S/C22H15Cl2N3O4/c1-13(14-5-3-2-4-6-14)26-22(28)15(12-25)9-16-7-8-21(31-16)17-10-20(27(29)30)19(24)11-18(17)23/h2-11,13H,1H3,(H,26,28)/b15-9-/t13-/m1/s1.

What are the key properties of (Z)-2-cyano-3-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide?

(Z)-2-cyano-3-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide has a molecular weight of 456.29 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 126238508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).