[4-[2-(4-butylcyclohexyl)ethyl]-2-fluorophenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate

C34H53FO2 — CID 54337985

IUPAC[4-[2-(4-butylcyclohexyl)ethyl]-2-fluorophenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCC1CCC(CCc2ccc(OC(=O)C3CCC(C4CCC(CCC)CC4)CC3)c(F)c2)CC1
InChIInChI=1S/C34H53FO2/c1-3-5-7-26-8-10-27(11-9-26)12-13-28-16-23-33(32(35)24-28)37-34(36)31-21-19-30(20-22-31)29-17-14-25(6-4-2)15-18-29/h16,23-27,29-31H,3-15,17-22H2,1-2H3
InChIKeyTWWQFXJTQNVRGG-UHFFFAOYSA-N
MW512.79 g/mol
LogP10.07
Rot. Bonds11

About [4-[2-(4-butylcyclohexyl)ethyl]-2-fluorophenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate

[4-[2-(4-butylcyclohexyl)ethyl]-2-fluorophenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 54337985) has the molecular formula C34H53FO2 and a molecular weight of 512.79 g/mol. Its IUPAC name is [4-[2-(4-butylcyclohexyl)ethyl]-2-fluorophenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[2-(4-butylcyclohexyl)ethyl]-2-fluorophenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID54337985
Molecular FormulaC34H53FO2
Molecular Weight512.79 g/mol
Exact Mass512.40
IUPAC Name[4-[2-(4-butylcyclohexyl)ethyl]-2-fluorophenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCC1CCC(CCc2ccc(OC(=O)C3CCC(C4CCC(CCC)CC4)CC3)c(F)c2)CC1
InChIInChI=1S/C34H53FO2/c1-3-5-7-26-8-10-27(11-9-26)12-13-28-16-23-33(32(35)24-28)37-34(36)31-21-19-30(20-22-31)29-17-14-25(6-4-2)15-18-29/h16,23-27,29-31H,3-15,17-22H2,1-2H3
InChIKeyTWWQFXJTQNVRGG-UHFFFAOYSA-N
XLogP10.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.79
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl] 4-methylcyclohexane-1-carboxylate
CID 20726274
[2-fluoro-4-[2-(4-fluorophenyl)ethyl]phenyl] 4-octylcyclohexane-1-carboxylate
CID 67940012
[4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorophenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 19776135
(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
4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-1,2-difluorobenzene
CID 14993441
(2,6-difluoro-3-pyridinyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 19765481
[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate
CID 22085471
(4-cyano-2,3-difluorophenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 23052130
[4-(4-decylcyclohexanecarbonyl)oxy-2,3-difluorophenyl] 4-decylcyclohexane-1-carboxylate
CID 19792982
[2,3-difluoro-4-(4-nonylcyclohexanecarbonyl)oxyphenyl] 4-nonylcyclohexane-1-carboxylate
CID 19793037
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
CID 170898859
(2-fluoro-4-pentylphenyl) 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1-carboxylate
CID 18649979

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-butylcyclohexyl)ethyl]-2-fluorophenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of [4-[2-(4-butylcyclohexyl)ethyl]-2-fluorophenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate (CID 54337985) is [4-[2-(4-butylcyclohexyl)ethyl]-2-fluorophenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [4-[2-(4-butylcyclohexyl)ethyl]-2-fluorophenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for [4-[2-(4-butylcyclohexyl)ethyl]-2-fluorophenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate is CCCCC1CCC(CCc2ccc(OC(=O)C3CCC(C4CCC(CCC)CC4)CC3)c(F)c2)CC1.
What is the InChIKey of [4-[2-(4-butylcyclohexyl)ethyl]-2-fluorophenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is TWWQFXJTQNVRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H53FO2/c1-3-5-7-26-8-10-27(11-9-26)12-13-28-16-23-33(32(35)24-28)37-34(36)31-21-19-30(20-22-31)29-17-14-25(6-4-2)15-18-29/h16,23-27,29-31H,3-15,17-22H2,1-2H3.
What are the key properties of [4-[2-(4-butylcyclohexyl)ethyl]-2-fluorophenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
[4-[2-(4-butylcyclohexyl)ethyl]-2-fluorophenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 512.79 g/mol, XLogP of 10.07, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-butylcyclohexyl)ethyl]-2-fluorophenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 54337985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).