N-(1,3-benzodioxol-5-ylmethyl)-N-[(6-chloro-4-oxochromen-3-yl)methyl]-2-[(2-phenoxyacetyl)-prop-2-enylamino]acetamide

C31H27ClN2O7 — CID 5090726

About N-(1,3-benzodioxol-5-ylmethyl)-N-[(6-chloro-4-oxochromen-3-yl)methyl]-2-[(2-phenoxyacetyl)-prop-2-enylamino]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[(6-chloro-4-oxochromen-3-yl)methyl]-2-[(2-phenoxyacetyl)-prop-2-enylamino]acetamide (PubChem CID 5090726) has the molecular formula C31H27ClN2O7 and a molecular weight of 575.02 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[(6-chloro-4-oxochromen-3-yl)methyl]-2-[(2-phenoxyacetyl)-prop-2-enylamino]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[(6-chloro-4-oxochromen-3-yl)methyl]-2-[(2-phenoxyacetyl)-prop-2-enylamino]acetamide
• PubChem CID: 5090726
• Molecular Formula: C31H27ClN2O7
• Molecular Weight: 575.02 g/mol
• Exact Mass: 574.15
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[(6-chloro-4-oxochromen-3-yl)methyl]-2-[(2-phenoxyacetyl)-prop-2-enylamino]acetamide
• SMILES: C=CCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1coc2ccc(Cl)cc2c1=O)C(=O)COc1ccccc1
• InChI: InChI=1S/C31H27ClN2O7/c1-2-12-33(30(36)19-38-24-6-4-3-5-7-24)17-29(35)34(15-21-8-10-27-28(13-21)41-20-40-27)16-22-18-39-26-11-9-23(32)14-25(26)31(22)37/h2-11,13-14,18H,1,12,15-17,19-20H2
• InChIKey: NUFTXXGOZOKBQV-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 98.52 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.02
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(6-chloro-4-oxochromen-3-yl)methyl]-2-[(2-phenoxyacetyl)-prop-2-enylamino]acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(6-chloro-4-oxochromen-3-yl)methyl]-2-[(2-phenoxyacetyl)-prop-2-enylamino]acetamide (CID 5090726) is N-(1,3-benzodioxol-5-ylmethyl)-N-[(6-chloro-4-oxochromen-3-yl)methyl]-2-[(2-phenoxyacetyl)-prop-2-enylamino]acetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[(6-chloro-4-oxochromen-3-yl)methyl]-2-[(2-phenoxyacetyl)-prop-2-enylamino]acetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[(6-chloro-4-oxochromen-3-yl)methyl]-2-[(2-phenoxyacetyl)-prop-2-enylamino]acetamide is C=CCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1coc2ccc(Cl)cc2c1=O)C(=O)COc1ccccc1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[(6-chloro-4-oxochromen-3-yl)methyl]-2-[(2-phenoxyacetyl)-prop-2-enylamino]acetamide?

The InChIKey is NUFTXXGOZOKBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClN2O7/c1-2-12-33(30(36)19-38-24-6-4-3-5-7-24)17-29(35)34(15-21-8-10-27-28(13-21)41-20-40-27)16-22-18-39-26-11-9-23(32)14-25(26)31(22)37/h2-11,13-14,18H,1,12,15-17,19-20H2.

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[(6-chloro-4-oxochromen-3-yl)methyl]-2-[(2-phenoxyacetyl)-prop-2-enylamino]acetamide?

N-(1,3-benzodioxol-5-ylmethyl)-N-[(6-chloro-4-oxochromen-3-yl)methyl]-2-[(2-phenoxyacetyl)-prop-2-enylamino]acetamide has a molecular weight of 575.02 g/mol, XLogP of 4.80, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[(6-chloro-4-oxochromen-3-yl)methyl]-2-[(2-phenoxyacetyl)-prop-2-enylamino]acetamide is sourced from PubChem (CID 5090726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).