[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl] 4-[(E)-pent-3-enyl]cyclohexane-1-carboxylate

C27H29FO2 — CID 59929154

IUPAC[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl] 4-[(E)-pent-3-enyl]cyclohexane-1-carboxylate
SMILESC/C=C/CCC1CCC(C(=O)Oc2ccc(C#Cc3ccc(C)cc3F)cc2)CC1
InChIInChI=1S/C27H29FO2/c1-3-4-5-6-21-9-15-24(16-10-21)27(29)30-25-17-11-22(12-18-25)8-14-23-13-7-20(2)19-26(23)28/h3-4,7,11-13,17-19,21,24H,5-6,9-10,15-16H2,1-2H3/b4-3+
InChIKeyJOLQIFWEONRFRP-ONEGZZNKSA-N
MW404.53 g/mol
LogP6.60
Rot. Bonds5

About [4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl] 4-[(E)-pent-3-enyl]cyclohexane-1-carboxylate

[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl] 4-[(E)-pent-3-enyl]cyclohexane-1-carboxylate (PubChem CID 59929154) has the molecular formula C27H29FO2 and a molecular weight of 404.53 g/mol. Its IUPAC name is [4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl] 4-[(E)-pent-3-enyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl] 4-[(E)-pent-3-enyl]cyclohexane-1-carboxylate
PubChem CID59929154
Molecular FormulaC27H29FO2
Molecular Weight404.53 g/mol
Exact Mass404.22
IUPAC Name[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl] 4-[(E)-pent-3-enyl]cyclohexane-1-carboxylate
SMILESC/C=C/CCC1CCC(C(=O)Oc2ccc(C#Cc3ccc(C)cc3F)cc2)CC1
InChIInChI=1S/C27H29FO2/c1-3-4-5-6-21-9-15-24(16-10-21)27(29)30-25-17-11-22(12-18-25)8-14-23-13-7-20(2)19-26(23)28/h3-4,7,11-13,17-19,21,24H,5-6,9-10,15-16H2,1-2H3/b4-3+
InChIKeyJOLQIFWEONRFRP-ONEGZZNKSA-N
XLogP6.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.53
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-prop-2-enoxycyclohexane-1-carboxylate
CID 59929109
1-fluoro-6-methyl-2-[2-[4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]phenyl]ethynyl]naphthalene
CID 139877147
2-[3-fluoro-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867685
[3-fluoro-4-[(E)-pent-3-enyl]phenyl] 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate
CID 139866236
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
(3-fluoro-4-methoxyphenyl) 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate
CID 139867092
[5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-[(E)-pent-3-enyl]cyclohexane-1-carboxylate
CID 139855254
(4-cyano-3-fluorophenyl) 4-ethylcyclohexane-1-carboxylate
CID 50999313
ethene;[4-[2-(4-methylphenyl)ethynyl]phenyl] 4-methylcyclohexane-1-carboxylate
CID 54498488
2-[4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867265
[4-[2-(4-but-1-ynylphenyl)ethynyl]phenyl] 4-butylcyclohexane-1-carboxylate
CID 67827345
[2,3-difluoro-4-[(E)-prop-1-enoxy]phenyl] 4-[(E)-pent-3-enyl]cyclohexane-1-carboxylate
CID 90161487

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl] 4-[(E)-pent-3-enyl]cyclohexane-1-carboxylate?
The IUPAC name of [4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl] 4-[(E)-pent-3-enyl]cyclohexane-1-carboxylate (CID 59929154) is [4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl] 4-[(E)-pent-3-enyl]cyclohexane-1-carboxylate.
What is the SMILES notation for [4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl] 4-[(E)-pent-3-enyl]cyclohexane-1-carboxylate?
The canonical SMILES for [4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl] 4-[(E)-pent-3-enyl]cyclohexane-1-carboxylate is C/C=C/CCC1CCC(C(=O)Oc2ccc(C#Cc3ccc(C)cc3F)cc2)CC1.
What is the InChIKey of [4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl] 4-[(E)-pent-3-enyl]cyclohexane-1-carboxylate?
The InChIKey is JOLQIFWEONRFRP-ONEGZZNKSA-N. The full InChI is InChI=1S/C27H29FO2/c1-3-4-5-6-21-9-15-24(16-10-21)27(29)30-25-17-11-22(12-18-25)8-14-23-13-7-20(2)19-26(23)28/h3-4,7,11-13,17-19,21,24H,5-6,9-10,15-16H2,1-2H3/b4-3+.
What are the key properties of [4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl] 4-[(E)-pent-3-enyl]cyclohexane-1-carboxylate?
[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl] 4-[(E)-pent-3-enyl]cyclohexane-1-carboxylate has a molecular weight of 404.53 g/mol, XLogP of 6.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl] 4-[(E)-pent-3-enyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 59929154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).