[2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate

C27H24O7 — CID 78139157

About [2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate

[2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate (PubChem CID 78139157) has the molecular formula C27H24O7 and a molecular weight of 460.48 g/mol. Its IUPAC name is [2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate.

Molecular Properties

• Compound Name: [2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate
• PubChem CID: 78139157
• Molecular Formula: C27H24O7
• Molecular Weight: 460.48 g/mol
• Exact Mass: 460.15
• IUPAC Name: [2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate
• SMILES: COc1ccc(C=CC(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1OC(=O)c1ccco1
• InChI: InChI=1S/C27H24O7/c1-27(2)14-13-19-21(30-3)12-9-18(25(19)34-27)20(28)10-7-17-8-11-22(31-4)24(16-17)33-26(29)23-6-5-15-32-23/h5-16H,1-4H3
• InChIKey: QWGHFAOWQVWUNA-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 84.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.48
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate?

The IUPAC name of [2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate (CID 78139157) is [2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate.

What is the SMILES notation for [2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate?

The canonical SMILES for [2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate is COc1ccc(C=CC(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1OC(=O)c1ccco1.

What is the InChIKey of [2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate?

The InChIKey is QWGHFAOWQVWUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O7/c1-27(2)14-13-19-21(30-3)12-9-18(25(19)34-27)20(28)10-7-17-8-11-22(31-4)24(16-17)33-26(29)23-6-5-15-32-23/h5-16H,1-4H3.

What are the key properties of [2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate?

[2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate has a molecular weight of 460.48 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 78139157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).