(1-hexylcyclohexyl) 2,3-difluoro-4-[2-(1-pentylcyclohexyl)ethyl]benzoate

C32H50F2O2 — CID 67878029

IUPAC(1-hexylcyclohexyl) 2,3-difluoro-4-[2-(1-pentylcyclohexyl)ethyl]benzoate
SMILESCCCCCCC1(OC(=O)c2ccc(CCC3(CCCCC)CCCCC3)c(F)c2F)CCCCC1
InChIInChI=1S/C32H50F2O2/c1-3-5-7-13-22-32(23-14-9-15-24-32)36-30(35)27-17-16-26(28(33)29(27)34)18-25-31(19-10-6-4-2)20-11-8-12-21-31/h16-17H,3-15,18-25H2,1-2H3
InChIKeyUYITVBMIAYNYJT-UHFFFAOYSA-N
MW504.75 g/mol
LogP10.26
Rot. Bonds14

About (1-hexylcyclohexyl) 2,3-difluoro-4-[2-(1-pentylcyclohexyl)ethyl]benzoate

(1-hexylcyclohexyl) 2,3-difluoro-4-[2-(1-pentylcyclohexyl)ethyl]benzoate (PubChem CID 67878029) has the molecular formula C32H50F2O2 and a molecular weight of 504.75 g/mol. Its IUPAC name is (1-hexylcyclohexyl) 2,3-difluoro-4-[2-(1-pentylcyclohexyl)ethyl]benzoate.

Molecular Properties

Compound Name(1-hexylcyclohexyl) 2,3-difluoro-4-[2-(1-pentylcyclohexyl)ethyl]benzoate
PubChem CID67878029
Molecular FormulaC32H50F2O2
Molecular Weight504.75 g/mol
Exact Mass504.38
IUPAC Name(1-hexylcyclohexyl) 2,3-difluoro-4-[2-(1-pentylcyclohexyl)ethyl]benzoate
SMILESCCCCCCC1(OC(=O)c2ccc(CCC3(CCCCC)CCCCC3)c(F)c2F)CCCCC1
InChIInChI=1S/C32H50F2O2/c1-3-5-7-13-22-32(23-14-9-15-24-32)36-30(35)27-17-16-26(28(33)29(27)34)18-25-31(19-10-6-4-2)20-11-8-12-21-31/h16-17H,3-15,18-25H2,1-2H3
InChIKeyUYITVBMIAYNYJT-UHFFFAOYSA-N
XLogP10.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.75
LogP ≤ 510.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxy-2-fluoro-1-[2-(1-pentylcyclohexyl)ethyl]benzene
CID 57136111
bis(1-pentylcyclohexyl) butanedioate
CID 174843513
4-butoxy-2-methyl-1-[2-(1-pentylcyclohexyl)ethyl]benzene
CID 57187118
2,3-difluoro-4-pentylbenzoic acid
CID 19103630
(1-pentylcyclohexyl) butanoate
CID 101311537
2-methyl-4-[3-methyl-4-[2-(1-pentylcyclohexyl)ethyl]phenyl]-1-pentylbenzene
CID 57087984
1,1-dioctylcyclopentane
CID 54295272
1,1-dipentylcyclononane
CID 169026027
1,1-di(nonyl)cyclopentane
CID 154318487
1,1-dihexadecylcyclopentane
CID 141255150
2-methyl-4-[2-(1-nonylcyclohexyl)ethyl]-1-pentylbenzene
CID 57180466
methyl 8-(1-heptylcyclohexyl)octanoate
CID 118260042

Frequently Asked Questions

What is the IUPAC name of (1-hexylcyclohexyl) 2,3-difluoro-4-[2-(1-pentylcyclohexyl)ethyl]benzoate?
The IUPAC name of (1-hexylcyclohexyl) 2,3-difluoro-4-[2-(1-pentylcyclohexyl)ethyl]benzoate (CID 67878029) is (1-hexylcyclohexyl) 2,3-difluoro-4-[2-(1-pentylcyclohexyl)ethyl]benzoate.
What is the SMILES notation for (1-hexylcyclohexyl) 2,3-difluoro-4-[2-(1-pentylcyclohexyl)ethyl]benzoate?
The canonical SMILES for (1-hexylcyclohexyl) 2,3-difluoro-4-[2-(1-pentylcyclohexyl)ethyl]benzoate is CCCCCCC1(OC(=O)c2ccc(CCC3(CCCCC)CCCCC3)c(F)c2F)CCCCC1.
What is the InChIKey of (1-hexylcyclohexyl) 2,3-difluoro-4-[2-(1-pentylcyclohexyl)ethyl]benzoate?
The InChIKey is UYITVBMIAYNYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50F2O2/c1-3-5-7-13-22-32(23-14-9-15-24-32)36-30(35)27-17-16-26(28(33)29(27)34)18-25-31(19-10-6-4-2)20-11-8-12-21-31/h16-17H,3-15,18-25H2,1-2H3.
What are the key properties of (1-hexylcyclohexyl) 2,3-difluoro-4-[2-(1-pentylcyclohexyl)ethyl]benzoate?
(1-hexylcyclohexyl) 2,3-difluoro-4-[2-(1-pentylcyclohexyl)ethyl]benzoate has a molecular weight of 504.75 g/mol, XLogP of 10.26, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hexylcyclohexyl) 2,3-difluoro-4-[2-(1-pentylcyclohexyl)ethyl]benzoate is sourced from PubChem (CID 67878029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).