(E)-3-(4-chloro-3-nitrophenyl)-N-[3-methyl-4-(2-oxochromen-3-yl)phenyl]prop-2-enamide

C25H17ClN2O5 — CID 17111521

About (E)-3-(4-chloro-3-nitrophenyl)-N-[3-methyl-4-(2-oxochromen-3-yl)phenyl]prop-2-enamide

(E)-3-(4-chloro-3-nitrophenyl)-N-[3-methyl-4-(2-oxochromen-3-yl)phenyl]prop-2-enamide (PubChem CID 17111521) has the molecular formula C25H17ClN2O5 and a molecular weight of 460.87 g/mol. Its IUPAC name is (E)-3-(4-chloro-3-nitrophenyl)-N-[3-methyl-4-(2-oxochromen-3-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(4-chloro-3-nitrophenyl)-N-[3-methyl-4-(2-oxochromen-3-yl)phenyl]prop-2-enamide
• PubChem CID: 17111521
• Molecular Formula: C25H17ClN2O5
• Molecular Weight: 460.87 g/mol
• Exact Mass: 460.08
• IUPAC Name: (E)-3-(4-chloro-3-nitrophenyl)-N-[3-methyl-4-(2-oxochromen-3-yl)phenyl]prop-2-enamide
• SMILES: Cc1cc(NC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)ccc1-c1cc2ccccc2oc1=O
• InChI: InChI=1S/C25H17ClN2O5/c1-15-12-18(27-24(29)11-7-16-6-10-21(26)22(13-16)28(31)32)8-9-19(15)20-14-17-4-2-3-5-23(17)33-25(20)30/h2-14H,1H3,(H,27,29)/b11-7+
• InChIKey: BXKKBJMEJMAWIM-YRNVUSSQSA-N
• XLogP: 5.98
• TPSA: 102.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.87
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', '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-(4-chloro-3-nitrophenyl)-N-[3-methyl-4-(2-oxochromen-3-yl)phenyl]prop-2-enamide?

The IUPAC name of (E)-3-(4-chloro-3-nitrophenyl)-N-[3-methyl-4-(2-oxochromen-3-yl)phenyl]prop-2-enamide (CID 17111521) is (E)-3-(4-chloro-3-nitrophenyl)-N-[3-methyl-4-(2-oxochromen-3-yl)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(4-chloro-3-nitrophenyl)-N-[3-methyl-4-(2-oxochromen-3-yl)phenyl]prop-2-enamide?

The canonical SMILES for (E)-3-(4-chloro-3-nitrophenyl)-N-[3-methyl-4-(2-oxochromen-3-yl)phenyl]prop-2-enamide is Cc1cc(NC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)ccc1-c1cc2ccccc2oc1=O.

What is the InChIKey of (E)-3-(4-chloro-3-nitrophenyl)-N-[3-methyl-4-(2-oxochromen-3-yl)phenyl]prop-2-enamide?

The InChIKey is BXKKBJMEJMAWIM-YRNVUSSQSA-N. The full InChI is InChI=1S/C25H17ClN2O5/c1-15-12-18(27-24(29)11-7-16-6-10-21(26)22(13-16)28(31)32)8-9-19(15)20-14-17-4-2-3-5-23(17)33-25(20)30/h2-14H,1H3,(H,27,29)/b11-7+.

What are the key properties of (E)-3-(4-chloro-3-nitrophenyl)-N-[3-methyl-4-(2-oxochromen-3-yl)phenyl]prop-2-enamide?

(E)-3-(4-chloro-3-nitrophenyl)-N-[3-methyl-4-(2-oxochromen-3-yl)phenyl]prop-2-enamide has a molecular weight of 460.87 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(4-chloro-3-nitrophenyl)-N-[3-methyl-4-(2-oxochromen-3-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 17111521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).