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

C25H31FO2 — CID 67877591

IUPACethyl 3-fluoro-3-[2-(8-phenyloctyl)phenyl]prop-2-enoate
SMILESCCOC(=O)C=C(F)c1ccccc1CCCCCCCCc1ccccc1
InChIInChI=1S/C25H31FO2/c1-2-28-25(27)20-24(26)23-19-13-12-18-22(23)17-11-6-4-3-5-8-14-21-15-9-7-10-16-21/h7,9-10,12-13,15-16,18-20H,2-6,8,11,14,17H2,1H3
InChIKeyAOGOGHJQNUWZFC-UHFFFAOYSA-N
MW382.52 g/mol
LogP6.69
Rot. Bonds12

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

ethyl 3-fluoro-3-[2-(8-phenyloctyl)phenyl]prop-2-enoate (PubChem CID 67877591) has the molecular formula C25H31FO2 and a molecular weight of 382.52 g/mol. Its IUPAC name is ethyl 3-fluoro-3-[2-(8-phenyloctyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-fluoro-3-[2-(8-phenyloctyl)phenyl]prop-2-enoate
PubChem CID67877591
Molecular FormulaC25H31FO2
Molecular Weight382.52 g/mol
Exact Mass382.23
IUPAC Nameethyl 3-fluoro-3-[2-(8-phenyloctyl)phenyl]prop-2-enoate
SMILESCCOC(=O)C=C(F)c1ccccc1CCCCCCCCc1ccccc1
InChIInChI=1S/C25H31FO2/c1-2-28-25(27)20-24(26)23-19-13-12-18-22(23)17-11-6-4-3-5-8-14-21-15-9-7-10-16-21/h7,9-10,12-13,15-16,18-20H,2-6,8,11,14,17H2,1H3
InChIKeyAOGOGHJQNUWZFC-UHFFFAOYSA-N
XLogP6.69
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 ≤ 56.69
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

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CID 10753852
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ethyl (Z)-3-methyl-4-phenylbut-2-enoate
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diethyl 2-(4-phenylbutyl)propanedioate
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2-[3-(4-ethylphenyl)propyl]benzoic acid
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ethyl (Z)-3-(dibenzylamino)-4-(4-fluorophenyl)but-2-enoate
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CID 159889030
CID 159889030
2-octylbenzamide
CID 11148995

Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluoro-3-[2-(8-phenyloctyl)phenyl]prop-2-enoate?
The IUPAC name of ethyl 3-fluoro-3-[2-(8-phenyloctyl)phenyl]prop-2-enoate (CID 67877591) is ethyl 3-fluoro-3-[2-(8-phenyloctyl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-fluoro-3-[2-(8-phenyloctyl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-fluoro-3-[2-(8-phenyloctyl)phenyl]prop-2-enoate is CCOC(=O)C=C(F)c1ccccc1CCCCCCCCc1ccccc1.
What is the InChIKey of ethyl 3-fluoro-3-[2-(8-phenyloctyl)phenyl]prop-2-enoate?
The InChIKey is AOGOGHJQNUWZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FO2/c1-2-28-25(27)20-24(26)23-19-13-12-18-22(23)17-11-6-4-3-5-8-14-21-15-9-7-10-16-21/h7,9-10,12-13,15-16,18-20H,2-6,8,11,14,17H2,1H3.
What are the key properties of ethyl 3-fluoro-3-[2-(8-phenyloctyl)phenyl]prop-2-enoate?
ethyl 3-fluoro-3-[2-(8-phenyloctyl)phenyl]prop-2-enoate has a molecular weight of 382.52 g/mol, XLogP of 6.69, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoro-3-[2-(8-phenyloctyl)phenyl]prop-2-enoate is sourced from PubChem (CID 67877591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).