[3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate

C28H25NO8 — CID 19185233

About [3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate

[3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate (PubChem CID 19185233) has the molecular formula C28H25NO8 and a molecular weight of 503.51 g/mol. Its IUPAC name is [3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
• PubChem CID: 19185233
• Molecular Formula: C28H25NO8
• Molecular Weight: 503.51 g/mol
• Exact Mass: 503.16
• IUPAC Name: [3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
• SMILES: CCCOc1ccc(/C=C/C(=O)Oc2ccc3cc(C(=O)NCc4ccco4)c(=O)oc3c2)cc1OC
• InChI: InChI=1S/C28H25NO8/c1-3-12-35-23-10-6-18(14-25(23)33-2)7-11-26(30)36-20-9-8-19-15-22(28(32)37-24(19)16-20)27(31)29-17-21-5-4-13-34-21/h4-11,13-16H,3,12,17H2,1-2H3,(H,29,31)/b11-7+
• InChIKey: YVBGKSIMUQDFPY-YRNVUSSQSA-N
• XLogP: 4.73
• TPSA: 117.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.51
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 [3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate?

The IUPAC name of [3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate (CID 19185233) is [3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate.

What is the SMILES notation for [3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate?

The canonical SMILES for [3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate is CCCOc1ccc(/C=C/C(=O)Oc2ccc3cc(C(=O)NCc4ccco4)c(=O)oc3c2)cc1OC.

What is the InChIKey of [3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate?

The InChIKey is YVBGKSIMUQDFPY-YRNVUSSQSA-N. The full InChI is InChI=1S/C28H25NO8/c1-3-12-35-23-10-6-18(14-25(23)33-2)7-11-26(30)36-20-9-8-19-15-22(28(32)37-24(19)16-20)27(31)29-17-21-5-4-13-34-21/h4-11,13-16H,3,12,17H2,1-2H3,(H,29,31)/b11-7+.

What are the key properties of [3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate?

[3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate has a molecular weight of 503.51 g/mol, XLogP of 4.73, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate is sourced from PubChem (CID 19185233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).