(3-fluoro-4-octylphenyl) 3-(4-pentylcyclohexyl)propanoate

C28H45FO2 — CID 67790694

IUPAC(3-fluoro-4-octylphenyl) 3-(4-pentylcyclohexyl)propanoate
SMILESCCCCCCCCc1ccc(OC(=O)CCC2CCC(CCCCC)CC2)cc1F
InChIInChI=1S/C28H45FO2/c1-3-5-7-8-9-11-13-25-19-20-26(22-27(25)29)31-28(30)21-18-24-16-14-23(15-17-24)12-10-6-4-2/h19-20,22-24H,3-18,21H2,1-2H3
InChIKeyUIAGXQCIYXKYQW-UHFFFAOYSA-N
MW432.66 g/mol
LogP8.80
Rot. Bonds15

About (3-fluoro-4-octylphenyl) 3-(4-pentylcyclohexyl)propanoate

(3-fluoro-4-octylphenyl) 3-(4-pentylcyclohexyl)propanoate (PubChem CID 67790694) has the molecular formula C28H45FO2 and a molecular weight of 432.66 g/mol. Its IUPAC name is (3-fluoro-4-octylphenyl) 3-(4-pentylcyclohexyl)propanoate.

Molecular Properties

Compound Name(3-fluoro-4-octylphenyl) 3-(4-pentylcyclohexyl)propanoate
PubChem CID67790694
Molecular FormulaC28H45FO2
Molecular Weight432.66 g/mol
Exact Mass432.34
IUPAC Name(3-fluoro-4-octylphenyl) 3-(4-pentylcyclohexyl)propanoate
SMILESCCCCCCCCc1ccc(OC(=O)CCC2CCC(CCCCC)CC2)cc1F
InChIInChI=1S/C28H45FO2/c1-3-5-7-8-9-11-13-25-19-20-26(22-27(25)29)31-28(30)21-18-24-16-14-23(15-17-24)12-10-6-4-2/h19-20,22-24H,3-18,21H2,1-2H3
InChIKeyUIAGXQCIYXKYQW-UHFFFAOYSA-N
XLogP8.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.66
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-fluoro-4-pentylphenyl) 3-(4-octylcyclohexyl)propanoate
CID 67790011
[3-fluoro-4-(trifluoromethyl)phenyl] 3-(4-heptylcyclohexyl)propanoate
CID 67790830
(3,4-difluorophenyl) 3-(4-butylcyclohexyl)propanoate
CID 67789718
(4-cyano-3-fluorophenyl) 3-(4-pentylcyclohexyl)propanoate
CID 67789985
[4-(difluoromethoxy)phenyl] 3-(4-hexylcyclohexyl)propanoate
CID 67789714
[3-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl] hydrogen carbonate;pentylcyclohexane
CID 70425200
[3-fluoro-4-(trifluoromethyl)phenyl] 3-(4-propylcyclohexyl)propanoate
CID 67790473
(3,4-difluorophenyl) 2-fluoro-4-[2-(4-nonylcyclohexyl)ethyl]benzoate
CID 54433765
(3,4-difluorophenyl) 2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]benzoate
CID 54132307
[6-(4-heptylcyclohexyl)naphthalen-2-yl] pentanoate
CID 20500391
[4-(difluoromethoxy)phenyl] 3-(4-butylcyclohexyl)propanoate
CID 67789984
(6,7-difluoronaphthalen-2-yl) 4-heptylcyclohexane-1-carboxylate
CID 139853971

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-octylphenyl) 3-(4-pentylcyclohexyl)propanoate?
The IUPAC name of (3-fluoro-4-octylphenyl) 3-(4-pentylcyclohexyl)propanoate (CID 67790694) is (3-fluoro-4-octylphenyl) 3-(4-pentylcyclohexyl)propanoate.
What is the SMILES notation for (3-fluoro-4-octylphenyl) 3-(4-pentylcyclohexyl)propanoate?
The canonical SMILES for (3-fluoro-4-octylphenyl) 3-(4-pentylcyclohexyl)propanoate is CCCCCCCCc1ccc(OC(=O)CCC2CCC(CCCCC)CC2)cc1F.
What is the InChIKey of (3-fluoro-4-octylphenyl) 3-(4-pentylcyclohexyl)propanoate?
The InChIKey is UIAGXQCIYXKYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45FO2/c1-3-5-7-8-9-11-13-25-19-20-26(22-27(25)29)31-28(30)21-18-24-16-14-23(15-17-24)12-10-6-4-2/h19-20,22-24H,3-18,21H2,1-2H3.
What are the key properties of (3-fluoro-4-octylphenyl) 3-(4-pentylcyclohexyl)propanoate?
(3-fluoro-4-octylphenyl) 3-(4-pentylcyclohexyl)propanoate has a molecular weight of 432.66 g/mol, XLogP of 8.80, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-octylphenyl) 3-(4-pentylcyclohexyl)propanoate is sourced from PubChem (CID 67790694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).