ethyl 3-[4-fluoro-2-(8-phenyloctyl)phenyl]prop-2-enoate

C25H31FO2 — CID 67945581

IUPACethyl 3-[4-fluoro-2-(8-phenyloctyl)phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(F)cc1CCCCCCCCc1ccccc1
InChIInChI=1S/C25H31FO2/c1-2-28-25(27)19-17-22-16-18-24(26)20-23(22)15-11-6-4-3-5-8-12-21-13-9-7-10-14-21/h7,9-10,13-14,16-20H,2-6,8,11-12,15H2,1H3
InChIKeyHSYGDVWSTCVDLE-UHFFFAOYSA-N
MW382.52 g/mol
LogP6.53
Rot. Bonds12

About ethyl 3-[4-fluoro-2-(8-phenyloctyl)phenyl]prop-2-enoate

ethyl 3-[4-fluoro-2-(8-phenyloctyl)phenyl]prop-2-enoate (PubChem CID 67945581) has the molecular formula C25H31FO2 and a molecular weight of 382.52 g/mol. Its IUPAC name is ethyl 3-[4-fluoro-2-(8-phenyloctyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[4-fluoro-2-(8-phenyloctyl)phenyl]prop-2-enoate
PubChem CID67945581
Molecular FormulaC25H31FO2
Molecular Weight382.52 g/mol
Exact Mass382.23
IUPAC Nameethyl 3-[4-fluoro-2-(8-phenyloctyl)phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(F)cc1CCCCCCCCc1ccccc1
InChIInChI=1S/C25H31FO2/c1-2-28-25(27)19-17-22-16-18-24(26)20-23(22)15-11-6-4-3-5-8-12-21-13-9-7-10-14-21/h7,9-10,13-14,16-20H,2-6,8,11-12,15H2,1H3
InChIKeyHSYGDVWSTCVDLE-UHFFFAOYSA-N
XLogP6.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.52
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(2-amino-4-fluorophenyl)prop-2-enoate
CID 169480131
ethyl (E)-9-phenylnon-2-enoate
CID 10753852
ethyl (E)-3-(5-fluoro-2-methoxyphenyl)prop-2-enoate
CID 10537093
ethyl (Z)-3-(5-fluoro-2-hydroxyphenyl)prop-2-enoate
CID 90656941
ethyl (E)-3-(5-fluoro-2-hydroxyphenyl)prop-2-enoate
CID 23919060
ethyl (E)-3-[2-(2,2-dibromoethenyl)-5-fluorophenyl]prop-2-enoate
CID 102045662
ethyl (E)-3-[5-fluoro-2-(3-oxobutyl)phenyl]prop-2-enoate
CID 24806982
ethyl 3-(2-bromo-5-fluorophenyl)prop-2-enoate
CID 74320921
2-[4-(3-ethoxy-3-oxoprop-1-enyl)-3-fluorophenyl]acetic acid
CID 169480725
ethyl 3-fluoro-3-[2-(8-phenyloctyl)phenyl]prop-2-enoate
CID 67877591
ethyl (E)-3-(2-cyano-5-fluorophenyl)prop-2-enoate
CID 57408075
2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methoxyphenyl]acetic acid
CID 102170407

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-fluoro-2-(8-phenyloctyl)phenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[4-fluoro-2-(8-phenyloctyl)phenyl]prop-2-enoate (CID 67945581) is ethyl 3-[4-fluoro-2-(8-phenyloctyl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[4-fluoro-2-(8-phenyloctyl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[4-fluoro-2-(8-phenyloctyl)phenyl]prop-2-enoate is CCOC(=O)C=Cc1ccc(F)cc1CCCCCCCCc1ccccc1.
What is the InChIKey of ethyl 3-[4-fluoro-2-(8-phenyloctyl)phenyl]prop-2-enoate?
The InChIKey is HSYGDVWSTCVDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FO2/c1-2-28-25(27)19-17-22-16-18-24(26)20-23(22)15-11-6-4-3-5-8-12-21-13-9-7-10-14-21/h7,9-10,13-14,16-20H,2-6,8,11-12,15H2,1H3.
What are the key properties of ethyl 3-[4-fluoro-2-(8-phenyloctyl)phenyl]prop-2-enoate?
ethyl 3-[4-fluoro-2-(8-phenyloctyl)phenyl]prop-2-enoate has a molecular weight of 382.52 g/mol, XLogP of 6.53, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-fluoro-2-(8-phenyloctyl)phenyl]prop-2-enoate is sourced from PubChem (CID 67945581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).