(2,3-difluoro-4-pentylphenyl) 4-octylcyclohexane-1-carboxylate

C26H40F2O2 — CID 19103628

IUPAC(2,3-difluoro-4-pentylphenyl) 4-octylcyclohexane-1-carboxylate
SMILESCCCCCCCCC1CCC(C(=O)Oc2ccc(CCCCC)c(F)c2F)CC1
InChIInChI=1S/C26H40F2O2/c1-3-5-7-8-9-11-12-20-14-16-22(17-15-20)26(29)30-23-19-18-21(13-10-6-4-2)24(27)25(23)28/h18-20,22H,3-17H2,1-2H3
InChIKeyIXXYTTVWDTWFPU-UHFFFAOYSA-N
MW422.60 g/mol
LogP8.16
Rot. Bonds13

About (2,3-difluoro-4-pentylphenyl) 4-octylcyclohexane-1-carboxylate

(2,3-difluoro-4-pentylphenyl) 4-octylcyclohexane-1-carboxylate (PubChem CID 19103628) has the molecular formula C26H40F2O2 and a molecular weight of 422.60 g/mol. Its IUPAC name is (2,3-difluoro-4-pentylphenyl) 4-octylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2,3-difluoro-4-pentylphenyl) 4-octylcyclohexane-1-carboxylate
PubChem CID19103628
Molecular FormulaC26H40F2O2
Molecular Weight422.60 g/mol
Exact Mass422.30
IUPAC Name(2,3-difluoro-4-pentylphenyl) 4-octylcyclohexane-1-carboxylate
SMILESCCCCCCCCC1CCC(C(=O)Oc2ccc(CCCCC)c(F)c2F)CC1
InChIInChI=1S/C26H40F2O2/c1-3-5-7-8-9-11-12-20-14-16-22(17-15-20)26(29)30-23-19-18-21(13-10-6-4-2)24(27)25(23)28/h18-20,22H,3-17H2,1-2H3
InChIKeyIXXYTTVWDTWFPU-UHFFFAOYSA-N
XLogP8.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.60
LogP ≤ 58.16
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

[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
(2,3-difluoro-4-heptoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 19103478
[4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorophenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 19776135
[2,3-difluoro-4-(4-propylcyclohexyl)oxyphenyl] 4-pentylcyclohexane-1-carboxylate
CID 70398741
(4-ethoxy-2,3-difluorophenyl) 4-butylcyclohexane-1-carboxylate;(4-ethoxy-2,3-difluorophenyl) 4-ethylcyclohexane-1-carboxylate
CID 158417917
[2,3-difluoro-4-[(E)-prop-1-enoxy]phenyl] 4-pentylcyclohexane-1-carboxylate
CID 90161481
(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-cyano-2,3-difluorophenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23051994
2,3-difluoro-4-heptylphenol;4-pentylcyclohexane-1-carboxylic acid
CID 67848202
[2,3-difluoro-4-[(4-pentylcyclohexyl)methylsulfanyl]phenyl] 4-methylcyclohexane-1-carboxylate
CID 58299365

Frequently Asked Questions

What is the IUPAC name of (2,3-difluoro-4-pentylphenyl) 4-octylcyclohexane-1-carboxylate?
The IUPAC name of (2,3-difluoro-4-pentylphenyl) 4-octylcyclohexane-1-carboxylate (CID 19103628) is (2,3-difluoro-4-pentylphenyl) 4-octylcyclohexane-1-carboxylate.
What is the SMILES notation for (2,3-difluoro-4-pentylphenyl) 4-octylcyclohexane-1-carboxylate?
The canonical SMILES for (2,3-difluoro-4-pentylphenyl) 4-octylcyclohexane-1-carboxylate is CCCCCCCCC1CCC(C(=O)Oc2ccc(CCCCC)c(F)c2F)CC1.
What is the InChIKey of (2,3-difluoro-4-pentylphenyl) 4-octylcyclohexane-1-carboxylate?
The InChIKey is IXXYTTVWDTWFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40F2O2/c1-3-5-7-8-9-11-12-20-14-16-22(17-15-20)26(29)30-23-19-18-21(13-10-6-4-2)24(27)25(23)28/h18-20,22H,3-17H2,1-2H3.
What are the key properties of (2,3-difluoro-4-pentylphenyl) 4-octylcyclohexane-1-carboxylate?
(2,3-difluoro-4-pentylphenyl) 4-octylcyclohexane-1-carboxylate has a molecular weight of 422.60 g/mol, XLogP of 8.16, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluoro-4-pentylphenyl) 4-octylcyclohexane-1-carboxylate is sourced from PubChem (CID 19103628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).