2-methyl-N-[(E)-3-(naphthalen-2-ylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

C27H21N3O4 — CID 35596904

About 2-methyl-N-[(E)-3-(naphthalen-2-ylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

2-methyl-N-[(E)-3-(naphthalen-2-ylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 35596904) has the molecular formula C27H21N3O4 and a molecular weight of 451.48 g/mol. Its IUPAC name is 2-methyl-N-[(E)-3-(naphthalen-2-ylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-methyl-N-[(E)-3-(naphthalen-2-ylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 35596904
• Molecular Formula: C27H21N3O4
• Molecular Weight: 451.48 g/mol
• Exact Mass: 451.15
• IUPAC Name: 2-methyl-N-[(E)-3-(naphthalen-2-ylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1ccccc1C(=O)N/C(=C/c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc2ccccc2c1
• InChI: InChI=1S/C27H21N3O4/c1-18-7-2-5-12-24(18)26(31)29-25(16-19-8-6-11-23(15-19)30(33)34)27(32)28-22-14-13-20-9-3-4-10-21(20)17-22/h2-17H,1H3,(H,28,32)(H,29,31)/b25-16+
• InChIKey: FMFJIVYMNHEABU-PCLIKHOPSA-N
• XLogP: 5.47
• TPSA: 101.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.48
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 2-methyl-N-[(E)-3-(naphthalen-2-ylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of 2-methyl-N-[(E)-3-(naphthalen-2-ylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 35596904) is 2-methyl-N-[(E)-3-(naphthalen-2-ylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for 2-methyl-N-[(E)-3-(naphthalen-2-ylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for 2-methyl-N-[(E)-3-(naphthalen-2-ylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is Cc1ccccc1C(=O)N/C(=C/c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc2ccccc2c1.

What is the InChIKey of 2-methyl-N-[(E)-3-(naphthalen-2-ylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is FMFJIVYMNHEABU-PCLIKHOPSA-N. The full InChI is InChI=1S/C27H21N3O4/c1-18-7-2-5-12-24(18)26(31)29-25(16-19-8-6-11-23(15-19)30(33)34)27(32)28-22-14-13-20-9-3-4-10-21(20)17-22/h2-17H,1H3,(H,28,32)(H,29,31)/b25-16+.

What are the key properties of 2-methyl-N-[(E)-3-(naphthalen-2-ylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

2-methyl-N-[(E)-3-(naphthalen-2-ylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 451.48 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[(E)-3-(naphthalen-2-ylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 35596904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).