3-[3-(4-acetylphenoxy)propoxy]-2-(3,4-dimethoxyphenyl)-7-ethyl-5-methoxychromen-4-one

C31H32O8 — CID 68892528

About 3-[3-(4-acetylphenoxy)propoxy]-2-(3,4-dimethoxyphenyl)-7-ethyl-5-methoxychromen-4-one

3-[3-(4-acetylphenoxy)propoxy]-2-(3,4-dimethoxyphenyl)-7-ethyl-5-methoxychromen-4-one (PubChem CID 68892528) has the molecular formula C31H32O8 and a molecular weight of 532.59 g/mol. Its IUPAC name is 3-[3-(4-acetylphenoxy)propoxy]-2-(3,4-dimethoxyphenyl)-7-ethyl-5-methoxychromen-4-one.

Molecular Properties

• Compound Name: 3-[3-(4-acetylphenoxy)propoxy]-2-(3,4-dimethoxyphenyl)-7-ethyl-5-methoxychromen-4-one
• PubChem CID: 68892528
• Molecular Formula: C31H32O8
• Molecular Weight: 532.59 g/mol
• Exact Mass: 532.21
• IUPAC Name: 3-[3-(4-acetylphenoxy)propoxy]-2-(3,4-dimethoxyphenyl)-7-ethyl-5-methoxychromen-4-one
• SMILES: CCc1cc(OC)c2c(=O)c(OCCCOc3ccc(C(C)=O)cc3)c(-c3ccc(OC)c(OC)c3)oc2c1
• InChI: InChI=1S/C31H32O8/c1-6-20-16-26(36-5)28-27(17-20)39-30(22-10-13-24(34-3)25(18-22)35-4)31(29(28)33)38-15-7-14-37-23-11-8-21(9-12-23)19(2)32/h8-13,16-18H,6-7,14-15H2,1-5H3
• InChIKey: SMFNUMCWMCDBTG-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 93.43 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.59
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-acetylphenoxy)propoxy]-2-(3,4-dimethoxyphenyl)-7-ethyl-5-methoxychromen-4-one?

The IUPAC name of 3-[3-(4-acetylphenoxy)propoxy]-2-(3,4-dimethoxyphenyl)-7-ethyl-5-methoxychromen-4-one (CID 68892528) is 3-[3-(4-acetylphenoxy)propoxy]-2-(3,4-dimethoxyphenyl)-7-ethyl-5-methoxychromen-4-one.

What is the SMILES notation for 3-[3-(4-acetylphenoxy)propoxy]-2-(3,4-dimethoxyphenyl)-7-ethyl-5-methoxychromen-4-one?

The canonical SMILES for 3-[3-(4-acetylphenoxy)propoxy]-2-(3,4-dimethoxyphenyl)-7-ethyl-5-methoxychromen-4-one is CCc1cc(OC)c2c(=O)c(OCCCOc3ccc(C(C)=O)cc3)c(-c3ccc(OC)c(OC)c3)oc2c1.

What is the InChIKey of 3-[3-(4-acetylphenoxy)propoxy]-2-(3,4-dimethoxyphenyl)-7-ethyl-5-methoxychromen-4-one?

The InChIKey is SMFNUMCWMCDBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32O8/c1-6-20-16-26(36-5)28-27(17-20)39-30(22-10-13-24(34-3)25(18-22)35-4)31(29(28)33)38-15-7-14-37-23-11-8-21(9-12-23)19(2)32/h8-13,16-18H,6-7,14-15H2,1-5H3.

What are the key properties of 3-[3-(4-acetylphenoxy)propoxy]-2-(3,4-dimethoxyphenyl)-7-ethyl-5-methoxychromen-4-one?

3-[3-(4-acetylphenoxy)propoxy]-2-(3,4-dimethoxyphenyl)-7-ethyl-5-methoxychromen-4-one has a molecular weight of 532.59 g/mol, XLogP of 6.10, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-acetylphenoxy)propoxy]-2-(3,4-dimethoxyphenyl)-7-ethyl-5-methoxychromen-4-one is sourced from PubChem (CID 68892528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).