[2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] (E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate

C35H29NO7 — CID 19186408

About [2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] (E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate

[2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] (E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate (PubChem CID 19186408) has the molecular formula C35H29NO7 and a molecular weight of 575.62 g/mol. Its IUPAC name is [2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] (E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] (E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
• PubChem CID: 19186408
• Molecular Formula: C35H29NO7
• Molecular Weight: 575.62 g/mol
• Exact Mass: 575.19
• IUPAC Name: [2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] (E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
• SMILES: COc1cc(/C=C/C(=O)Oc2ccc3cc(C(=O)NC(C)c4ccccc4)c(=O)oc3c2)ccc1OCc1ccccc1
• InChI: InChI=1S/C35H29NO7/c1-23(26-11-7-4-8-12-26)36-34(38)29-20-27-15-16-28(21-31(27)43-35(29)39)42-33(37)18-14-24-13-17-30(32(19-24)40-2)41-22-25-9-5-3-6-10-25/h3-21,23H,22H2,1-2H3,(H,36,38)/b18-14+
• InChIKey: FHWRJYKQEVNPNS-NBVRZTHBSA-N
• XLogP: 6.49
• TPSA: 104.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.62
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] (E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate?

The IUPAC name of [2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] (E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate (CID 19186408) is [2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] (E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate.

What is the SMILES notation for [2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] (E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate?

The canonical SMILES for [2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] (E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)Oc2ccc3cc(C(=O)NC(C)c4ccccc4)c(=O)oc3c2)ccc1OCc1ccccc1.

What is the InChIKey of [2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] (E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate?

The InChIKey is FHWRJYKQEVNPNS-NBVRZTHBSA-N. The full InChI is InChI=1S/C35H29NO7/c1-23(26-11-7-4-8-12-26)36-34(38)29-20-27-15-16-28(21-31(27)43-35(29)39)42-33(37)18-14-24-13-17-30(32(19-24)40-2)41-22-25-9-5-3-6-10-25/h3-21,23H,22H2,1-2H3,(H,36,38)/b18-14+.

What are the key properties of [2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] (E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate?

[2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] (E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate has a molecular weight of 575.62 g/mol, XLogP of 6.49, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] (E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 19186408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).