ethyl 3-[(6-bromo-8-methoxy-2-oxochromene-3-carbonyl)amino]-3-(4-methoxyphenyl)propanoate

C23H22BrNO7 — CID 3952088

About ethyl 3-[(6-bromo-8-methoxy-2-oxochromene-3-carbonyl)amino]-3-(4-methoxyphenyl)propanoate

ethyl 3-[(6-bromo-8-methoxy-2-oxochromene-3-carbonyl)amino]-3-(4-methoxyphenyl)propanoate (PubChem CID 3952088) has the molecular formula C23H22BrNO7 and a molecular weight of 504.33 g/mol. Its IUPAC name is ethyl 3-[(6-bromo-8-methoxy-2-oxochromene-3-carbonyl)amino]-3-(4-methoxyphenyl)propanoate.

Molecular Properties

• Compound Name: ethyl 3-[(6-bromo-8-methoxy-2-oxochromene-3-carbonyl)amino]-3-(4-methoxyphenyl)propanoate
• PubChem CID: 3952088
• Molecular Formula: C23H22BrNO7
• Molecular Weight: 504.33 g/mol
• Exact Mass: 503.06
• IUPAC Name: ethyl 3-[(6-bromo-8-methoxy-2-oxochromene-3-carbonyl)amino]-3-(4-methoxyphenyl)propanoate
• SMILES: CCOC(=O)CC(NC(=O)c1cc2cc(Br)cc(OC)c2oc1=O)c1ccc(OC)cc1
• InChI: InChI=1S/C23H22BrNO7/c1-4-31-20(26)12-18(13-5-7-16(29-2)8-6-13)25-22(27)17-10-14-9-15(24)11-19(30-3)21(14)32-23(17)28/h5-11,18H,4,12H2,1-3H3,(H,25,27)
• InChIKey: NWHAVCGGVLBUNU-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 104.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.33
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(6-bromo-8-methoxy-2-oxochromene-3-carbonyl)amino]-3-(4-methoxyphenyl)propanoate?

The IUPAC name of ethyl 3-[(6-bromo-8-methoxy-2-oxochromene-3-carbonyl)amino]-3-(4-methoxyphenyl)propanoate (CID 3952088) is ethyl 3-[(6-bromo-8-methoxy-2-oxochromene-3-carbonyl)amino]-3-(4-methoxyphenyl)propanoate.

What is the SMILES notation for ethyl 3-[(6-bromo-8-methoxy-2-oxochromene-3-carbonyl)amino]-3-(4-methoxyphenyl)propanoate?

The canonical SMILES for ethyl 3-[(6-bromo-8-methoxy-2-oxochromene-3-carbonyl)amino]-3-(4-methoxyphenyl)propanoate is CCOC(=O)CC(NC(=O)c1cc2cc(Br)cc(OC)c2oc1=O)c1ccc(OC)cc1.

What is the InChIKey of ethyl 3-[(6-bromo-8-methoxy-2-oxochromene-3-carbonyl)amino]-3-(4-methoxyphenyl)propanoate?

The InChIKey is NWHAVCGGVLBUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrNO7/c1-4-31-20(26)12-18(13-5-7-16(29-2)8-6-13)25-22(27)17-10-14-9-15(24)11-19(30-3)21(14)32-23(17)28/h5-11,18H,4,12H2,1-3H3,(H,25,27).

What are the key properties of ethyl 3-[(6-bromo-8-methoxy-2-oxochromene-3-carbonyl)amino]-3-(4-methoxyphenyl)propanoate?

ethyl 3-[(6-bromo-8-methoxy-2-oxochromene-3-carbonyl)amino]-3-(4-methoxyphenyl)propanoate has a molecular weight of 504.33 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[(6-bromo-8-methoxy-2-oxochromene-3-carbonyl)amino]-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 3952088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).