[4-[2-fluoro-4-[4-[3-[4-(2-formylprop-2-enoxy)-3-prop-2-enoyloxyphenyl]propanoyloxy]phenyl]phenyl]phenyl] 2-methylprop-2-enoate

C38H31FO8 — CID 129172169

About [4-[2-fluoro-4-[4-[3-[4-(2-formylprop-2-enoxy)-3-prop-2-enoyloxyphenyl]propanoyloxy]phenyl]phenyl]phenyl] 2-methylprop-2-enoate

[4-[2-fluoro-4-[4-[3-[4-(2-formylprop-2-enoxy)-3-prop-2-enoyloxyphenyl]propanoyloxy]phenyl]phenyl]phenyl] 2-methylprop-2-enoate (PubChem CID 129172169) has the molecular formula C38H31FO8 and a molecular weight of 634.66 g/mol. Its IUPAC name is [4-[2-fluoro-4-[4-[3-[4-(2-formylprop-2-enoxy)-3-prop-2-enoyloxyphenyl]propanoyloxy]phenyl]phenyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [4-[2-fluoro-4-[4-[3-[4-(2-formylprop-2-enoxy)-3-prop-2-enoyloxyphenyl]propanoyloxy]phenyl]phenyl]phenyl] 2-methylprop-2-enoate
• PubChem CID: 129172169
• Molecular Formula: C38H31FO8
• Molecular Weight: 634.66 g/mol
• Exact Mass: 634.20
• IUPAC Name: [4-[2-fluoro-4-[4-[3-[4-(2-formylprop-2-enoxy)-3-prop-2-enoyloxyphenyl]propanoyloxy]phenyl]phenyl]phenyl] 2-methylprop-2-enoate
• SMILES: C=CC(=O)Oc1cc(CCC(=O)Oc2ccc(-c3ccc(-c4ccc(OC(=O)C(=C)C)cc4)c(F)c3)cc2)ccc1OCC(=C)C=O
• InChI: InChI=1S/C38H31FO8/c1-5-36(41)47-35-20-26(6-18-34(35)44-23-25(4)22-40)7-19-37(42)45-30-13-8-27(9-14-30)29-12-17-32(33(39)21-29)28-10-15-31(16-11-28)46-38(43)24(2)3/h5-6,8-18,20-22H,1-2,4,7,19,23H2,3H3
• InChIKey: UDRLLWFMYWCMOJ-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 105.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.66
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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 [4-[2-fluoro-4-[4-[3-[4-(2-formylprop-2-enoxy)-3-prop-2-enoyloxyphenyl]propanoyloxy]phenyl]phenyl]phenyl] 2-methylprop-2-enoate?

The IUPAC name of [4-[2-fluoro-4-[4-[3-[4-(2-formylprop-2-enoxy)-3-prop-2-enoyloxyphenyl]propanoyloxy]phenyl]phenyl]phenyl] 2-methylprop-2-enoate (CID 129172169) is [4-[2-fluoro-4-[4-[3-[4-(2-formylprop-2-enoxy)-3-prop-2-enoyloxyphenyl]propanoyloxy]phenyl]phenyl]phenyl] 2-methylprop-2-enoate.

What is the SMILES notation for [4-[2-fluoro-4-[4-[3-[4-(2-formylprop-2-enoxy)-3-prop-2-enoyloxyphenyl]propanoyloxy]phenyl]phenyl]phenyl] 2-methylprop-2-enoate?

The canonical SMILES for [4-[2-fluoro-4-[4-[3-[4-(2-formylprop-2-enoxy)-3-prop-2-enoyloxyphenyl]propanoyloxy]phenyl]phenyl]phenyl] 2-methylprop-2-enoate is C=CC(=O)Oc1cc(CCC(=O)Oc2ccc(-c3ccc(-c4ccc(OC(=O)C(=C)C)cc4)c(F)c3)cc2)ccc1OCC(=C)C=O.

What is the InChIKey of [4-[2-fluoro-4-[4-[3-[4-(2-formylprop-2-enoxy)-3-prop-2-enoyloxyphenyl]propanoyloxy]phenyl]phenyl]phenyl] 2-methylprop-2-enoate?

The InChIKey is UDRLLWFMYWCMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31FO8/c1-5-36(41)47-35-20-26(6-18-34(35)44-23-25(4)22-40)7-19-37(42)45-30-13-8-27(9-14-30)29-12-17-32(33(39)21-29)28-10-15-31(16-11-28)46-38(43)24(2)3/h5-6,8-18,20-22H,1-2,4,7,19,23H2,3H3.

What are the key properties of [4-[2-fluoro-4-[4-[3-[4-(2-formylprop-2-enoxy)-3-prop-2-enoyloxyphenyl]propanoyloxy]phenyl]phenyl]phenyl] 2-methylprop-2-enoate?

[4-[2-fluoro-4-[4-[3-[4-(2-formylprop-2-enoxy)-3-prop-2-enoyloxyphenyl]propanoyloxy]phenyl]phenyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 634.66 g/mol, XLogP of 7.40, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-fluoro-4-[4-[3-[4-(2-formylprop-2-enoxy)-3-prop-2-enoyloxyphenyl]propanoyloxy]phenyl]phenyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 129172169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).