N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-2-chloro-4-nitro-N-prop-2-enylbenzamide

C30H26ClN3O6 — CID 5227550

About N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-2-chloro-4-nitro-N-prop-2-enylbenzamide

N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-2-chloro-4-nitro-N-prop-2-enylbenzamide (PubChem CID 5227550) has the molecular formula C30H26ClN3O6 and a molecular weight of 560.01 g/mol. Its IUPAC name is N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-2-chloro-4-nitro-N-prop-2-enylbenzamide.

Molecular Properties

• Compound Name: N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-2-chloro-4-nitro-N-prop-2-enylbenzamide
• PubChem CID: 5227550
• Molecular Formula: C30H26ClN3O6
• Molecular Weight: 560.01 g/mol
• Exact Mass: 559.15
• IUPAC Name: N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-2-chloro-4-nitro-N-prop-2-enylbenzamide
• SMILES: C=CCN(CC(=O)N(Cc1ccccc1)Cc1coc2ccc(C)cc2c1=O)C(=O)c1ccc([N+](=O)[O-])cc1Cl
• InChI: InChI=1S/C30H26ClN3O6/c1-3-13-32(30(37)24-11-10-23(34(38)39)15-26(24)31)18-28(35)33(16-21-7-5-4-6-8-21)17-22-19-40-27-12-9-20(2)14-25(27)29(22)36/h3-12,14-15,19H,1,13,16-18H2,2H3
• InChIKey: HUDVVBDKJQRHIL-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 113.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.01
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-2-chloro-4-nitro-N-prop-2-enylbenzamide?

The IUPAC name of N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-2-chloro-4-nitro-N-prop-2-enylbenzamide (CID 5227550) is N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-2-chloro-4-nitro-N-prop-2-enylbenzamide.

What is the SMILES notation for N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-2-chloro-4-nitro-N-prop-2-enylbenzamide?

The canonical SMILES for N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-2-chloro-4-nitro-N-prop-2-enylbenzamide is C=CCN(CC(=O)N(Cc1ccccc1)Cc1coc2ccc(C)cc2c1=O)C(=O)c1ccc([N+](=O)[O-])cc1Cl.

What is the InChIKey of N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-2-chloro-4-nitro-N-prop-2-enylbenzamide?

The InChIKey is HUDVVBDKJQRHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN3O6/c1-3-13-32(30(37)24-11-10-23(34(38)39)15-26(24)31)18-28(35)33(16-21-7-5-4-6-8-21)17-22-19-40-27-12-9-20(2)14-25(27)29(22)36/h3-12,14-15,19H,1,13,16-18H2,2H3.

What are the key properties of N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-2-chloro-4-nitro-N-prop-2-enylbenzamide?

N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-2-chloro-4-nitro-N-prop-2-enylbenzamide has a molecular weight of 560.01 g/mol, XLogP of 5.52, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-2-chloro-4-nitro-N-prop-2-enylbenzamide is sourced from PubChem (CID 5227550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).