[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate

C32H47FO2 — CID 22085471

IUPAC[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate
SMILESCCCCCC1CCC(CCc2ccc(OC(=O)C3CC=C(CCC=C(C)C)CC3)c(F)c2)CC1
InChIInChI=1S/C32H47FO2/c1-4-5-6-9-25-11-13-27(14-12-25)15-16-28-19-22-31(30(33)23-28)35-32(34)29-20-17-26(18-21-29)10-7-8-24(2)3/h8,17,19,22-23,25,27,29H,4-7,9-16,18,20-21H2,1-3H3
InChIKeyGNKMKKCDYOKSDZ-UHFFFAOYSA-N
MW482.72 g/mol
LogP9.52
Rot. Bonds12

About [2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate

[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate (PubChem CID 22085471) has the molecular formula C32H47FO2 and a molecular weight of 482.72 g/mol. Its IUPAC name is [2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate
PubChem CID22085471
Molecular FormulaC32H47FO2
Molecular Weight482.72 g/mol
Exact Mass482.36
IUPAC Name[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate
SMILESCCCCCC1CCC(CCc2ccc(OC(=O)C3CC=C(CCC=C(C)C)CC3)c(F)c2)CC1
InChIInChI=1S/C32H47FO2/c1-4-5-6-9-25-11-13-27(14-12-25)15-16-28-19-22-31(30(33)23-28)35-32(34)29-20-17-26(18-21-29)10-7-8-24(2)3/h8,17,19,22-23,25,27,29H,4-7,9-16,18,20-21H2,1-3H3
InChIKeyGNKMKKCDYOKSDZ-UHFFFAOYSA-N
XLogP9.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.72
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(4-butylcyclohexyl)ethyl]-2-fluorophenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 54337985
[2-fluoro-4-[2-(4-fluorophenyl)ethyl]phenyl] 4-octylcyclohexane-1-carboxylate
CID 67940012
(4-but-3-enyl-2-fluorophenyl) 4-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139867790
[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl] 4-methylcyclohexane-1-carboxylate
CID 20726274
[4-(4-octoxyphenyl)phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate
CID 15745082
bis(4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid);4-(4-methylpentyl)cyclohexane-1-carboxylic acid;[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate;[4-[4-(4-pentylcyclohexyl)butyl]phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate;[4-[4-(4-pentylcyclohexyl)butyl]phenyl] 4-(4-methylpentyl)cyclohexane-1-carboxylate
CID 159114432
2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]ethyl]-1-methoxybenzene
CID 19988191
1-butoxy-2-fluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]ethyl]benzene
CID 19988273
2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzoyl chloride
CID 18792309
1-ethyl-2-fluoro-4-[2-[4-[2-(4-hexylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]benzene
CID 19988134
[2,3-difluoro-4-(4-nonylcyclohexanecarbonyl)oxyphenyl] 4-nonylcyclohexane-1-carboxylate
CID 19793037
[4-(4-decylcyclohexanecarbonyl)oxy-2,3-difluorophenyl] 4-decylcyclohexane-1-carboxylate
CID 19792982

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of [2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate (CID 22085471) is [2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for [2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for [2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate is CCCCCC1CCC(CCc2ccc(OC(=O)C3CC=C(CCC=C(C)C)CC3)c(F)c2)CC1.
What is the InChIKey of [2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate?
The InChIKey is GNKMKKCDYOKSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47FO2/c1-4-5-6-9-25-11-13-27(14-12-25)15-16-28-19-22-31(30(33)23-28)35-32(34)29-20-17-26(18-21-29)10-7-8-24(2)3/h8,17,19,22-23,25,27,29H,4-7,9-16,18,20-21H2,1-3H3.
What are the key properties of [2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate?
[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate has a molecular weight of 482.72 g/mol, XLogP of 9.52, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 22085471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).