methyl 4-[2-(3-methoxy-3-oxopropyl)-3-[6-(4-oxo-8-prop-2-enylchromen-7-yl)oxyhexyl]phenoxy]butanoate

C33H40O8 — CID 54122061

About methyl 4-[2-(3-methoxy-3-oxopropyl)-3-[6-(4-oxo-8-prop-2-enylchromen-7-yl)oxyhexyl]phenoxy]butanoate

methyl 4-[2-(3-methoxy-3-oxopropyl)-3-[6-(4-oxo-8-prop-2-enylchromen-7-yl)oxyhexyl]phenoxy]butanoate (PubChem CID 54122061) has the molecular formula C33H40O8 and a molecular weight of 564.68 g/mol. Its IUPAC name is methyl 4-[2-(3-methoxy-3-oxopropyl)-3-[6-(4-oxo-8-prop-2-enylchromen-7-yl)oxyhexyl]phenoxy]butanoate.

Molecular Properties

• Compound Name: methyl 4-[2-(3-methoxy-3-oxopropyl)-3-[6-(4-oxo-8-prop-2-enylchromen-7-yl)oxyhexyl]phenoxy]butanoate
• PubChem CID: 54122061
• Molecular Formula: C33H40O8
• Molecular Weight: 564.68 g/mol
• Exact Mass: 564.27
• IUPAC Name: methyl 4-[2-(3-methoxy-3-oxopropyl)-3-[6-(4-oxo-8-prop-2-enylchromen-7-yl)oxyhexyl]phenoxy]butanoate
• SMILES: C=CCc1c(OCCCCCCc2cccc(OCCCC(=O)OC)c2CCC(=O)OC)ccc2c(=O)ccoc12
• InChI: InChI=1S/C33H40O8/c1-4-11-27-30(18-16-26-28(34)20-23-41-33(26)27)39-21-8-6-5-7-12-24-13-9-14-29(25(24)17-19-32(36)38-3)40-22-10-15-31(35)37-2/h4,9,13-14,16,18,20,23H,1,5-8,10-12,15,17,19,21-22H2,2-3H3
• InChIKey: NOKBXOQKAIGCPP-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 101.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.68
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3-methoxy-3-oxopropyl)-3-[6-(4-oxo-8-prop-2-enylchromen-7-yl)oxyhexyl]phenoxy]butanoate?

The IUPAC name of methyl 4-[2-(3-methoxy-3-oxopropyl)-3-[6-(4-oxo-8-prop-2-enylchromen-7-yl)oxyhexyl]phenoxy]butanoate (CID 54122061) is methyl 4-[2-(3-methoxy-3-oxopropyl)-3-[6-(4-oxo-8-prop-2-enylchromen-7-yl)oxyhexyl]phenoxy]butanoate.

What is the SMILES notation for methyl 4-[2-(3-methoxy-3-oxopropyl)-3-[6-(4-oxo-8-prop-2-enylchromen-7-yl)oxyhexyl]phenoxy]butanoate?

The canonical SMILES for methyl 4-[2-(3-methoxy-3-oxopropyl)-3-[6-(4-oxo-8-prop-2-enylchromen-7-yl)oxyhexyl]phenoxy]butanoate is C=CCc1c(OCCCCCCc2cccc(OCCCC(=O)OC)c2CCC(=O)OC)ccc2c(=O)ccoc12.

What is the InChIKey of methyl 4-[2-(3-methoxy-3-oxopropyl)-3-[6-(4-oxo-8-prop-2-enylchromen-7-yl)oxyhexyl]phenoxy]butanoate?

The InChIKey is NOKBXOQKAIGCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40O8/c1-4-11-27-30(18-16-26-28(34)20-23-41-33(26)27)39-21-8-6-5-7-12-24-13-9-14-29(25(24)17-19-32(36)38-3)40-22-10-15-31(35)37-2/h4,9,13-14,16,18,20,23H,1,5-8,10-12,15,17,19,21-22H2,2-3H3.

What are the key properties of methyl 4-[2-(3-methoxy-3-oxopropyl)-3-[6-(4-oxo-8-prop-2-enylchromen-7-yl)oxyhexyl]phenoxy]butanoate?

methyl 4-[2-(3-methoxy-3-oxopropyl)-3-[6-(4-oxo-8-prop-2-enylchromen-7-yl)oxyhexyl]phenoxy]butanoate has a molecular weight of 564.68 g/mol, XLogP of 6.14, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-(3-methoxy-3-oxopropyl)-3-[6-(4-oxo-8-prop-2-enylchromen-7-yl)oxyhexyl]phenoxy]butanoate is sourced from PubChem (CID 54122061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).