prop-2-enoyloxymethyl 3-[4-[3-fluoro-4-[2-[4-(2-oxobut-3-enoxy)phenyl]ethynyl]phenyl]phenyl]propanoate

C31H25FO6 — CID 58471606

About prop-2-enoyloxymethyl 3-[4-[3-fluoro-4-[2-[4-(2-oxobut-3-enoxy)phenyl]ethynyl]phenyl]phenyl]propanoate

prop-2-enoyloxymethyl 3-[4-[3-fluoro-4-[2-[4-(2-oxobut-3-enoxy)phenyl]ethynyl]phenyl]phenyl]propanoate (PubChem CID 58471606) has the molecular formula C31H25FO6 and a molecular weight of 512.53 g/mol. Its IUPAC name is prop-2-enoyloxymethyl 3-[4-[3-fluoro-4-[2-[4-(2-oxobut-3-enoxy)phenyl]ethynyl]phenyl]phenyl]propanoate.

Molecular Properties

• Compound Name: prop-2-enoyloxymethyl 3-[4-[3-fluoro-4-[2-[4-(2-oxobut-3-enoxy)phenyl]ethynyl]phenyl]phenyl]propanoate
• PubChem CID: 58471606
• Molecular Formula: C31H25FO6
• Molecular Weight: 512.53 g/mol
• Exact Mass: 512.16
• IUPAC Name: prop-2-enoyloxymethyl 3-[4-[3-fluoro-4-[2-[4-(2-oxobut-3-enoxy)phenyl]ethynyl]phenyl]phenyl]propanoate
• SMILES: C=CC(=O)COc1ccc(C#Cc2ccc(-c3ccc(CCC(=O)OCOC(=O)C=C)cc3)cc2F)cc1
• InChI: InChI=1S/C31H25FO6/c1-3-27(33)20-36-28-16-8-23(9-17-28)7-13-25-14-15-26(19-29(25)32)24-11-5-22(6-12-24)10-18-31(35)38-21-37-30(34)4-2/h3-6,8-9,11-12,14-17,19H,1-2,10,18,20-21H2
• InChIKey: UJUOOMAVOSTMRW-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.53
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enoyloxymethyl 3-[4-[3-fluoro-4-[2-[4-(2-oxobut-3-enoxy)phenyl]ethynyl]phenyl]phenyl]propanoate?

The IUPAC name of prop-2-enoyloxymethyl 3-[4-[3-fluoro-4-[2-[4-(2-oxobut-3-enoxy)phenyl]ethynyl]phenyl]phenyl]propanoate (CID 58471606) is prop-2-enoyloxymethyl 3-[4-[3-fluoro-4-[2-[4-(2-oxobut-3-enoxy)phenyl]ethynyl]phenyl]phenyl]propanoate.

What is the SMILES notation for prop-2-enoyloxymethyl 3-[4-[3-fluoro-4-[2-[4-(2-oxobut-3-enoxy)phenyl]ethynyl]phenyl]phenyl]propanoate?

The canonical SMILES for prop-2-enoyloxymethyl 3-[4-[3-fluoro-4-[2-[4-(2-oxobut-3-enoxy)phenyl]ethynyl]phenyl]phenyl]propanoate is C=CC(=O)COc1ccc(C#Cc2ccc(-c3ccc(CCC(=O)OCOC(=O)C=C)cc3)cc2F)cc1.

What is the InChIKey of prop-2-enoyloxymethyl 3-[4-[3-fluoro-4-[2-[4-(2-oxobut-3-enoxy)phenyl]ethynyl]phenyl]phenyl]propanoate?

The InChIKey is UJUOOMAVOSTMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25FO6/c1-3-27(33)20-36-28-16-8-23(9-17-28)7-13-25-14-15-26(19-29(25)32)24-11-5-22(6-12-24)10-18-31(35)38-21-37-30(34)4-2/h3-6,8-9,11-12,14-17,19H,1-2,10,18,20-21H2.

What are the key properties of prop-2-enoyloxymethyl 3-[4-[3-fluoro-4-[2-[4-(2-oxobut-3-enoxy)phenyl]ethynyl]phenyl]phenyl]propanoate?

prop-2-enoyloxymethyl 3-[4-[3-fluoro-4-[2-[4-(2-oxobut-3-enoxy)phenyl]ethynyl]phenyl]phenyl]propanoate has a molecular weight of 512.53 g/mol, XLogP of 5.19, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enoyloxymethyl 3-[4-[3-fluoro-4-[2-[4-(2-oxobut-3-enoxy)phenyl]ethynyl]phenyl]phenyl]propanoate is sourced from PubChem (CID 58471606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).