[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl] 4-prop-2-enoxycyclohexane-1-carboxylate

C25H25FO3 — CID 59929109

IUPAC[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl] 4-prop-2-enoxycyclohexane-1-carboxylate
SMILESC=CCOC1CCC(C(=O)Oc2ccc(C#Cc3ccc(C)cc3F)cc2)CC1
InChIInChI=1S/C25H25FO3/c1-3-16-28-22-14-10-21(11-15-22)25(27)29-23-12-6-19(7-13-23)5-9-20-8-4-18(2)17-24(20)26/h3-4,6-8,12-13,17,21-22H,1,10-11,14-16H2,2H3
InChIKeyPICXWFVEBMCPII-UHFFFAOYSA-N
MW392.47 g/mol
LogP5.20
Rot. Bonds5

About [4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl] 4-prop-2-enoxycyclohexane-1-carboxylate

[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl] 4-prop-2-enoxycyclohexane-1-carboxylate (PubChem CID 59929109) has the molecular formula C25H25FO3 and a molecular weight of 392.47 g/mol. Its IUPAC name is [4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl] 4-prop-2-enoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl] 4-prop-2-enoxycyclohexane-1-carboxylate
PubChem CID59929109
Molecular FormulaC25H25FO3
Molecular Weight392.47 g/mol
Exact Mass392.18
IUPAC Name[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl] 4-prop-2-enoxycyclohexane-1-carboxylate
SMILESC=CCOC1CCC(C(=O)Oc2ccc(C#Cc3ccc(C)cc3F)cc2)CC1
InChIInChI=1S/C25H25FO3/c1-3-16-28-22-14-10-21(11-15-22)25(27)29-23-12-6-19(7-13-23)5-9-20-8-4-18(2)17-24(20)26/h3-4,6-8,12-13,17,21-22H,1,10-11,14-16H2,2H3
InChIKeyPICXWFVEBMCPII-UHFFFAOYSA-N
XLogP5.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.47
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl] 4-[(E)-pent-3-enyl]cyclohexane-1-carboxylate
CID 59929154
ethene;[4-[2-(4-methylphenyl)ethynyl]phenyl] 4-methylcyclohexane-1-carboxylate
CID 54498488
(4-prop-2-enoxyphenyl) 4-ethylcyclohexane-1-carboxylate
CID 15218955
(4-cyano-3-fluorophenyl) 4-ethylcyclohexane-1-carboxylate
CID 50999313
2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]-1-[2-(4-methylphenyl)ethynyl]benzene;2-fluoro-4-(4-methylcyclohexyl)-1-[4-(4-methylcyclohexyl)phenyl]benzene;2-fluoro-4-(4-methylcyclohexyl)-1-[2-(4-methylphenyl)ethynyl]benzene;1-(4-methylcyclohexyl)-4-[4-(4-methylcyclohexyl)phenyl]benzene;1-methyl-4-[2-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]ethynyl]benzene;1-methyl-4-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]benzene;(4-methylphenyl) 4-(4-methylcyclohexanecarbonyl)oxybenzoate
CID 159008864
methyl 4-prop-2-enoxycyclohexane-1-carboxylate
CID 114450554
[4-[2-[6-(9-prop-2-enoyloxynonoxy)naphthalen-2-yl]ethynyl]phenyl] 4-(9-prop-2-enoyloxynonoxy)cyclohexane-1-carboxylate
CID 139527246
[4-(3,4-difluorophenyl)phenyl] 4-prop-2-enylcyclohexane-1-carboxylate
CID 70378138
[4-[2-[2-fluoro-4-(4-propylphenyl)phenyl]ethynyl]phenyl] prop-2-enoate
CID 20751934
[4-[2-(4-pent-1-ynylphenyl)ethynyl]phenyl] 4-ethylcyclohexane-1-carboxylate
CID 67827853
[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl] 4-ethylcyclohexane-1-carboxylate
CID 54263129
[4-[2-[4-[2-[5-fluoro-2-prop-2-enoyloxy-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl] prop-2-enoate
CID 118605524

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl] 4-prop-2-enoxycyclohexane-1-carboxylate?
The IUPAC name of [4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl] 4-prop-2-enoxycyclohexane-1-carboxylate (CID 59929109) is [4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl] 4-prop-2-enoxycyclohexane-1-carboxylate.
What is the SMILES notation for [4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl] 4-prop-2-enoxycyclohexane-1-carboxylate?
The canonical SMILES for [4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl] 4-prop-2-enoxycyclohexane-1-carboxylate is C=CCOC1CCC(C(=O)Oc2ccc(C#Cc3ccc(C)cc3F)cc2)CC1.
What is the InChIKey of [4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl] 4-prop-2-enoxycyclohexane-1-carboxylate?
The InChIKey is PICXWFVEBMCPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FO3/c1-3-16-28-22-14-10-21(11-15-22)25(27)29-23-12-6-19(7-13-23)5-9-20-8-4-18(2)17-24(20)26/h3-4,6-8,12-13,17,21-22H,1,10-11,14-16H2,2H3.
What are the key properties of [4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl] 4-prop-2-enoxycyclohexane-1-carboxylate?
[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl] 4-prop-2-enoxycyclohexane-1-carboxylate has a molecular weight of 392.47 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl] 4-prop-2-enoxycyclohexane-1-carboxylate is sourced from PubChem (CID 59929109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).