[4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorophenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate

C34H52F2O2 — CID 19776135

IUPAC[4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorophenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCC1CCC(CCc2ccc(OC(=O)C3CCC(C4CCC(CCC)CC4)CC3)c(F)c2F)CC1
InChIInChI=1S/C34H52F2O2/c1-3-5-7-25-8-10-26(11-9-25)14-17-29-22-23-31(33(36)32(29)35)38-34(37)30-20-18-28(19-21-30)27-15-12-24(6-4-2)13-16-27/h22-28,30H,3-21H2,1-2H3
InChIKeyIEFXWYPFLLLPGB-UHFFFAOYSA-N
MW530.78 g/mol
LogP10.21
Rot. Bonds11

About [4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorophenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate

[4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorophenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 19776135) has the molecular formula C34H52F2O2 and a molecular weight of 530.78 g/mol. Its IUPAC name is [4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorophenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorophenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID19776135
Molecular FormulaC34H52F2O2
Molecular Weight530.78 g/mol
Exact Mass530.39
IUPAC Name[4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorophenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCC1CCC(CCc2ccc(OC(=O)C3CCC(C4CCC(CCC)CC4)CC3)c(F)c2F)CC1
InChIInChI=1S/C34H52F2O2/c1-3-5-7-25-8-10-26(11-9-25)14-17-29-22-23-31(33(36)32(29)35)38-34(37)30-20-18-28(19-21-30)27-15-12-24(6-4-2)13-16-27/h22-28,30H,3-21H2,1-2H3
InChIKeyIEFXWYPFLLLPGB-UHFFFAOYSA-N
XLogP10.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.78
LogP ≤ 510.21
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

(2,3-difluoro-4-pentylphenyl) 4-octylcyclohexane-1-carboxylate
CID 19103628
[2,3-difluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl] 4-cyclohexylcyclohexane-1-carboxylate
CID 134387369
[4-[2-(4-butylcyclohexyl)ethyl]-2-fluorophenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 54337985
[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
1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzene
CID 67896108
(4-cyano-2,3-difluorophenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 23052130
(2,3-difluoro-4-methylsulfanylphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 58299358
[2,3-difluoro-4-(4-propylcyclohexyl)oxyphenyl] 4-pentylcyclohexane-1-carboxylate
CID 70398741
(2,3-difluoro-4-pentoxyphenyl) 4-propylcyclohexane-1-carboxylate
CID 19103489
[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl] 4-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139867433
(4-ethoxy-2,3-difluorophenyl) 4-butylcyclohexane-1-carboxylate;(4-ethoxy-2,3-difluorophenyl) 4-ethylcyclohexane-1-carboxylate
CID 158417917

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorophenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of [4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorophenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate (CID 19776135) is [4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorophenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorophenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for [4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorophenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate is CCCCC1CCC(CCc2ccc(OC(=O)C3CCC(C4CCC(CCC)CC4)CC3)c(F)c2F)CC1.
What is the InChIKey of [4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorophenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is IEFXWYPFLLLPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52F2O2/c1-3-5-7-25-8-10-26(11-9-25)14-17-29-22-23-31(33(36)32(29)35)38-34(37)30-20-18-28(19-21-30)27-15-12-24(6-4-2)13-16-27/h22-28,30H,3-21H2,1-2H3.
What are the key properties of [4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorophenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
[4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorophenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 530.78 g/mol, XLogP of 10.21, 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]-2,3-difluorophenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 19776135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).