(4S)-N-[(Z)-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylideneamino]-4-(4-ethoxyphenyl)-4-hydroxybutanamide

C23H21Cl2N3O6 — CID 96873890

About (4S)-N-[(Z)-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylideneamino]-4-(4-ethoxyphenyl)-4-hydroxybutanamide

(4S)-N-[(Z)-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylideneamino]-4-(4-ethoxyphenyl)-4-hydroxybutanamide (PubChem CID 96873890) has the molecular formula C23H21Cl2N3O6 and a molecular weight of 506.34 g/mol. Its IUPAC name is (4S)-N-[(Z)-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylideneamino]-4-(4-ethoxyphenyl)-4-hydroxybutanamide.

Molecular Properties

• Compound Name: (4S)-N-[(Z)-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylideneamino]-4-(4-ethoxyphenyl)-4-hydroxybutanamide
• PubChem CID: 96873890
• Molecular Formula: C23H21Cl2N3O6
• Molecular Weight: 506.34 g/mol
• Exact Mass: 505.08
• IUPAC Name: (4S)-N-[(Z)-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylideneamino]-4-(4-ethoxyphenyl)-4-hydroxybutanamide
• SMILES: CCOc1ccc([C@@H](O)CCC(=O)N/N=C\c2ccc(-c3cc([N+](=O)[O-])c(Cl)cc3Cl)o2)cc1
• InChI: InChI=1S/C23H21Cl2N3O6/c1-2-33-15-5-3-14(4-6-15)21(29)8-10-23(30)27-26-13-16-7-9-22(34-16)17-11-20(28(31)32)19(25)12-18(17)24/h3-7,9,11-13,21,29H,2,8,10H2,1H3,(H,27,30)/b26-13-/t21-/m0/s1
• InChIKey: KNTVJAVIWSTXHT-VHLXNKDGSA-N
• XLogP: 5.52
• TPSA: 127.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.34
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 (4S)-N-[(Z)-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylideneamino]-4-(4-ethoxyphenyl)-4-hydroxybutanamide?

The IUPAC name of (4S)-N-[(Z)-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylideneamino]-4-(4-ethoxyphenyl)-4-hydroxybutanamide (CID 96873890) is (4S)-N-[(Z)-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylideneamino]-4-(4-ethoxyphenyl)-4-hydroxybutanamide.

What is the SMILES notation for (4S)-N-[(Z)-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylideneamino]-4-(4-ethoxyphenyl)-4-hydroxybutanamide?

The canonical SMILES for (4S)-N-[(Z)-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylideneamino]-4-(4-ethoxyphenyl)-4-hydroxybutanamide is CCOc1ccc([C@@H](O)CCC(=O)N/N=C\c2ccc(-c3cc([N+](=O)[O-])c(Cl)cc3Cl)o2)cc1.

What is the InChIKey of (4S)-N-[(Z)-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylideneamino]-4-(4-ethoxyphenyl)-4-hydroxybutanamide?

The InChIKey is KNTVJAVIWSTXHT-VHLXNKDGSA-N. The full InChI is InChI=1S/C23H21Cl2N3O6/c1-2-33-15-5-3-14(4-6-15)21(29)8-10-23(30)27-26-13-16-7-9-22(34-16)17-11-20(28(31)32)19(25)12-18(17)24/h3-7,9,11-13,21,29H,2,8,10H2,1H3,(H,27,30)/b26-13-/t21-/m0/s1.

What are the key properties of (4S)-N-[(Z)-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylideneamino]-4-(4-ethoxyphenyl)-4-hydroxybutanamide?

(4S)-N-[(Z)-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylideneamino]-4-(4-ethoxyphenyl)-4-hydroxybutanamide has a molecular weight of 506.34 g/mol, XLogP of 5.52, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-N-[(Z)-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylideneamino]-4-(4-ethoxyphenyl)-4-hydroxybutanamide is sourced from PubChem (CID 96873890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).