N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide

C23H15Cl2N3O4 — CID 2913021

About N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide

N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide (PubChem CID 2913021) has the molecular formula C23H15Cl2N3O4 and a molecular weight of 468.30 g/mol. Its IUPAC name is N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide
• PubChem CID: 2913021
• Molecular Formula: C23H15Cl2N3O4
• Molecular Weight: 468.30 g/mol
• Exact Mass: 467.04
• IUPAC Name: N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide
• SMILES: Cc1c(NC(=O)C=Cc2ccc(Cl)c([N+](=O)[O-])c2)cccc1-c1nc2cc(Cl)ccc2o1
• InChI: InChI=1S/C23H15Cl2N3O4/c1-13-16(23-27-19-12-15(24)7-9-21(19)32-23)3-2-4-18(13)26-22(29)10-6-14-5-8-17(25)20(11-14)28(30)31/h2-12H,1H3,(H,26,29)
• InChIKey: SPWRMQRQUBWJPW-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 98.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.30
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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 N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide?

The IUPAC name of N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide (CID 2913021) is N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide.

What is the SMILES notation for N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide?

The canonical SMILES for N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide is Cc1c(NC(=O)C=Cc2ccc(Cl)c([N+](=O)[O-])c2)cccc1-c1nc2cc(Cl)ccc2o1.

What is the InChIKey of N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide?

The InChIKey is SPWRMQRQUBWJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2N3O4/c1-13-16(23-27-19-12-15(24)7-9-21(19)32-23)3-2-4-18(13)26-22(29)10-6-14-5-8-17(25)20(11-14)28(30)31/h2-12H,1H3,(H,26,29).

What are the key properties of N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide?

N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide has a molecular weight of 468.30 g/mol, XLogP of 6.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 2913021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).