(2R)-N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-3-(2-methylphenyl)-2-phenylpropanamide

C27H22ClN3O4 — CID 26984922

About (2R)-N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-3-(2-methylphenyl)-2-phenylpropanamide

(2R)-N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-3-(2-methylphenyl)-2-phenylpropanamide (PubChem CID 26984922) has the molecular formula C27H22ClN3O4 and a molecular weight of 487.94 g/mol. Its IUPAC name is (2R)-N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-3-(2-methylphenyl)-2-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-3-(2-methylphenyl)-2-phenylpropanamide
• PubChem CID: 26984922
• Molecular Formula: C27H22ClN3O4
• Molecular Weight: 487.94 g/mol
• Exact Mass: 487.13
• IUPAC Name: (2R)-N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-3-(2-methylphenyl)-2-phenylpropanamide
• SMILES: Cc1ccccc1C[C@@H](C(=O)N/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)c1ccccc1
• InChI: InChI=1S/C27H22ClN3O4/c1-18-7-5-6-10-20(18)15-24(19-8-3-2-4-9-19)27(32)30-29-17-22-12-14-26(35-22)23-13-11-21(31(33)34)16-25(23)28/h2-14,16-17,24H,15H2,1H3,(H,30,32)/b29-17-/t24-/m1/s1
• InChIKey: HQENGQFKTVDOGB-WRIMGEDOSA-N
• XLogP: 6.29
• TPSA: 97.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.94
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_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 (2R)-N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-3-(2-methylphenyl)-2-phenylpropanamide?

The IUPAC name of (2R)-N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-3-(2-methylphenyl)-2-phenylpropanamide (CID 26984922) is (2R)-N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-3-(2-methylphenyl)-2-phenylpropanamide.

What is the SMILES notation for (2R)-N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-3-(2-methylphenyl)-2-phenylpropanamide?

The canonical SMILES for (2R)-N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-3-(2-methylphenyl)-2-phenylpropanamide is Cc1ccccc1C[C@@H](C(=O)N/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)c1ccccc1.

What is the InChIKey of (2R)-N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-3-(2-methylphenyl)-2-phenylpropanamide?

The InChIKey is HQENGQFKTVDOGB-WRIMGEDOSA-N. The full InChI is InChI=1S/C27H22ClN3O4/c1-18-7-5-6-10-20(18)15-24(19-8-3-2-4-9-19)27(32)30-29-17-22-12-14-26(35-22)23-13-11-21(31(33)34)16-25(23)28/h2-14,16-17,24H,15H2,1H3,(H,30,32)/b29-17-/t24-/m1/s1.

What are the key properties of (2R)-N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-3-(2-methylphenyl)-2-phenylpropanamide?

(2R)-N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-3-(2-methylphenyl)-2-phenylpropanamide has a molecular weight of 487.94 g/mol, XLogP of 6.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-3-(2-methylphenyl)-2-phenylpropanamide is sourced from PubChem (CID 26984922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).