[4-(2-prop-2-enoyloxyethyl)-2-propylphenyl] (E)-3-[3-fluoro-4-(4-prop-2-enoyloxyphenyl)phenyl]prop-2-enoate

C32H29FO6 — CID 118282468

About [4-(2-prop-2-enoyloxyethyl)-2-propylphenyl] (E)-3-[3-fluoro-4-(4-prop-2-enoyloxyphenyl)phenyl]prop-2-enoate

[4-(2-prop-2-enoyloxyethyl)-2-propylphenyl] (E)-3-[3-fluoro-4-(4-prop-2-enoyloxyphenyl)phenyl]prop-2-enoate (PubChem CID 118282468) has the molecular formula C32H29FO6 and a molecular weight of 528.58 g/mol. Its IUPAC name is [4-(2-prop-2-enoyloxyethyl)-2-propylphenyl] (E)-3-[3-fluoro-4-(4-prop-2-enoyloxyphenyl)phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: [4-(2-prop-2-enoyloxyethyl)-2-propylphenyl] (E)-3-[3-fluoro-4-(4-prop-2-enoyloxyphenyl)phenyl]prop-2-enoate
• PubChem CID: 118282468
• Molecular Formula: C32H29FO6
• Molecular Weight: 528.58 g/mol
• Exact Mass: 528.19
• IUPAC Name: [4-(2-prop-2-enoyloxyethyl)-2-propylphenyl] (E)-3-[3-fluoro-4-(4-prop-2-enoyloxyphenyl)phenyl]prop-2-enoate
• SMILES: C=CC(=O)OCCc1ccc(OC(=O)/C=C/c2ccc(-c3ccc(OC(=O)C=C)cc3)c(F)c2)c(CCC)c1
• InChI: InChI=1S/C32H29FO6/c1-4-7-25-20-23(18-19-37-30(34)5-2)9-16-29(25)39-32(36)17-10-22-8-15-27(28(33)21-22)24-11-13-26(14-12-24)38-31(35)6-3/h5-6,8-17,20-21H,2-4,7,18-19H2,1H3/b17-10+
• InChIKey: JRPZLKIQLZHHLT-LICLKQGHSA-N
• XLogP: 6.43
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.58
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 [4-(2-prop-2-enoyloxyethyl)-2-propylphenyl] (E)-3-[3-fluoro-4-(4-prop-2-enoyloxyphenyl)phenyl]prop-2-enoate?

The IUPAC name of [4-(2-prop-2-enoyloxyethyl)-2-propylphenyl] (E)-3-[3-fluoro-4-(4-prop-2-enoyloxyphenyl)phenyl]prop-2-enoate (CID 118282468) is [4-(2-prop-2-enoyloxyethyl)-2-propylphenyl] (E)-3-[3-fluoro-4-(4-prop-2-enoyloxyphenyl)phenyl]prop-2-enoate.

What is the SMILES notation for [4-(2-prop-2-enoyloxyethyl)-2-propylphenyl] (E)-3-[3-fluoro-4-(4-prop-2-enoyloxyphenyl)phenyl]prop-2-enoate?

The canonical SMILES for [4-(2-prop-2-enoyloxyethyl)-2-propylphenyl] (E)-3-[3-fluoro-4-(4-prop-2-enoyloxyphenyl)phenyl]prop-2-enoate is C=CC(=O)OCCc1ccc(OC(=O)/C=C/c2ccc(-c3ccc(OC(=O)C=C)cc3)c(F)c2)c(CCC)c1.

What is the InChIKey of [4-(2-prop-2-enoyloxyethyl)-2-propylphenyl] (E)-3-[3-fluoro-4-(4-prop-2-enoyloxyphenyl)phenyl]prop-2-enoate?

The InChIKey is JRPZLKIQLZHHLT-LICLKQGHSA-N. The full InChI is InChI=1S/C32H29FO6/c1-4-7-25-20-23(18-19-37-30(34)5-2)9-16-29(25)39-32(36)17-10-22-8-15-27(28(33)21-22)24-11-13-26(14-12-24)38-31(35)6-3/h5-6,8-17,20-21H,2-4,7,18-19H2,1H3/b17-10+.

What are the key properties of [4-(2-prop-2-enoyloxyethyl)-2-propylphenyl] (E)-3-[3-fluoro-4-(4-prop-2-enoyloxyphenyl)phenyl]prop-2-enoate?

[4-(2-prop-2-enoyloxyethyl)-2-propylphenyl] (E)-3-[3-fluoro-4-(4-prop-2-enoyloxyphenyl)phenyl]prop-2-enoate has a molecular weight of 528.58 g/mol, XLogP of 6.43, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-prop-2-enoyloxyethyl)-2-propylphenyl] (E)-3-[3-fluoro-4-(4-prop-2-enoyloxyphenyl)phenyl]prop-2-enoate is sourced from PubChem (CID 118282468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).