3-[4-[1-[(4-ethenylphenyl)methoxy]octadecyl]phenyl]-1-(4-fluorophenyl)prop-2-en-1-one

C42H55FO2 — CID 91152513

About 3-[4-[1-[(4-ethenylphenyl)methoxy]octadecyl]phenyl]-1-(4-fluorophenyl)prop-2-en-1-one

3-[4-[1-[(4-ethenylphenyl)methoxy]octadecyl]phenyl]-1-(4-fluorophenyl)prop-2-en-1-one (PubChem CID 91152513) has the molecular formula C42H55FO2 and a molecular weight of 610.90 g/mol. Its IUPAC name is 3-[4-[1-[(4-ethenylphenyl)methoxy]octadecyl]phenyl]-1-(4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-[4-[1-[(4-ethenylphenyl)methoxy]octadecyl]phenyl]-1-(4-fluorophenyl)prop-2-en-1-one
• PubChem CID: 91152513
• Molecular Formula: C42H55FO2
• Molecular Weight: 610.90 g/mol
• Exact Mass: 610.42
• IUPAC Name: 3-[4-[1-[(4-ethenylphenyl)methoxy]octadecyl]phenyl]-1-(4-fluorophenyl)prop-2-en-1-one
• SMILES: C=Cc1ccc(COC(CCCCCCCCCCCCCCCCC)c2ccc(C=CC(=O)c3ccc(F)cc3)cc2)cc1
• InChI: InChI=1S/C42H55FO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-42(45-34-37-22-20-35(4-2)21-23-37)39-27-24-36(25-28-39)26-33-41(44)38-29-31-40(43)32-30-38/h4,20-33,42H,2-3,5-19,34H2,1H3
• InChIKey: ZJGKJPJOPJHKHS-UHFFFAOYSA-N
• XLogP: 12.88
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 24
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.90
LogP ≤ 5	12.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[(4-ethenylphenyl)methoxy]octadecyl]phenyl]-1-(4-fluorophenyl)prop-2-en-1-one?

The IUPAC name of 3-[4-[1-[(4-ethenylphenyl)methoxy]octadecyl]phenyl]-1-(4-fluorophenyl)prop-2-en-1-one (CID 91152513) is 3-[4-[1-[(4-ethenylphenyl)methoxy]octadecyl]phenyl]-1-(4-fluorophenyl)prop-2-en-1-one.

What is the SMILES notation for 3-[4-[1-[(4-ethenylphenyl)methoxy]octadecyl]phenyl]-1-(4-fluorophenyl)prop-2-en-1-one?

The canonical SMILES for 3-[4-[1-[(4-ethenylphenyl)methoxy]octadecyl]phenyl]-1-(4-fluorophenyl)prop-2-en-1-one is C=Cc1ccc(COC(CCCCCCCCCCCCCCCCC)c2ccc(C=CC(=O)c3ccc(F)cc3)cc2)cc1.

What is the InChIKey of 3-[4-[1-[(4-ethenylphenyl)methoxy]octadecyl]phenyl]-1-(4-fluorophenyl)prop-2-en-1-one?

The InChIKey is ZJGKJPJOPJHKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H55FO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-42(45-34-37-22-20-35(4-2)21-23-37)39-27-24-36(25-28-39)26-33-41(44)38-29-31-40(43)32-30-38/h4,20-33,42H,2-3,5-19,34H2,1H3.

What are the key properties of 3-[4-[1-[(4-ethenylphenyl)methoxy]octadecyl]phenyl]-1-(4-fluorophenyl)prop-2-en-1-one?

3-[4-[1-[(4-ethenylphenyl)methoxy]octadecyl]phenyl]-1-(4-fluorophenyl)prop-2-en-1-one has a molecular weight of 610.90 g/mol, XLogP of 12.88, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[(4-ethenylphenyl)methoxy]octadecyl]phenyl]-1-(4-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 91152513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).