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

C33H27NO8 — CID 19185243

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

[3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate (PubChem CID 19185243) has the molecular formula C33H27NO8 and a molecular weight of 565.58 g/mol. Its IUPAC name is [3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: [3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate
• PubChem CID: 19185243
• Molecular Formula: C33H27NO8
• Molecular Weight: 565.58 g/mol
• Exact Mass: 565.17
• IUPAC Name: [3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate
• SMILES: COc1cc(/C=C/C(=O)Oc2ccc3cc(C(=O)NCc4ccco4)c(=O)oc3c2)ccc1OCc1ccccc1C
• InChI: InChI=1S/C33H27NO8/c1-21-6-3-4-7-24(21)20-40-28-13-9-22(16-30(28)38-2)10-14-31(35)41-25-12-11-23-17-27(33(37)42-29(23)18-25)32(36)34-19-26-8-5-15-39-26/h3-18H,19-20H2,1-2H3,(H,34,36)/b14-10+
• InChIKey: YTONAIRHNQGZGE-GXDHUFHOSA-N
• XLogP: 5.83
• TPSA: 117.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.58
LogP ≤ 5	5.83
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-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate?

The IUPAC name of [3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate (CID 19185243) is [3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate.

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

The canonical SMILES for [3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate is COc1cc(/C=C/C(=O)Oc2ccc3cc(C(=O)NCc4ccco4)c(=O)oc3c2)ccc1OCc1ccccc1C.

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

The InChIKey is YTONAIRHNQGZGE-GXDHUFHOSA-N. The full InChI is InChI=1S/C33H27NO8/c1-21-6-3-4-7-24(21)20-40-28-13-9-22(16-30(28)38-2)10-14-31(35)41-25-12-11-23-17-27(33(37)42-29(23)18-25)32(36)34-19-26-8-5-15-39-26/h3-18H,19-20H2,1-2H3,(H,34,36)/b14-10+.

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

[3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate has a molecular weight of 565.58 g/mol, XLogP of 5.83, 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-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 19185243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).