[4-(4-nonylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate

C29H38F2O3 — CID 19436249

IUPAC[4-(4-nonylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate
SMILESCCCCCCCCCC1CCC(c2ccc(OC(=O)c3ccc(OC(F)F)cc3)cc2)CC1
InChIInChI=1S/C29H38F2O3/c1-2-3-4-5-6-7-8-9-22-10-12-23(13-11-22)24-14-18-26(19-15-24)33-28(32)25-16-20-27(21-17-25)34-29(30)31/h14-23,29H,2-13H2,1H3
InChIKeyIYOCXIMNURAPQP-UHFFFAOYSA-N
MW472.62 g/mol
LogP8.92
Rot. Bonds13

About [4-(4-nonylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate

[4-(4-nonylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate (PubChem CID 19436249) has the molecular formula C29H38F2O3 and a molecular weight of 472.62 g/mol. Its IUPAC name is [4-(4-nonylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name[4-(4-nonylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate
PubChem CID19436249
Molecular FormulaC29H38F2O3
Molecular Weight472.62 g/mol
Exact Mass472.28
IUPAC Name[4-(4-nonylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate
SMILESCCCCCCCCCC1CCC(c2ccc(OC(=O)c3ccc(OC(F)F)cc3)cc2)CC1
InChIInChI=1S/C29H38F2O3/c1-2-3-4-5-6-7-8-9-22-10-12-23(13-11-22)24-14-18-26(19-15-24)33-28(32)25-16-20-27(21-17-25)34-29(30)31/h14-23,29H,2-13H2,1H3
InChIKeyIYOCXIMNURAPQP-UHFFFAOYSA-N
XLogP8.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.62
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-propylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate
CID 14765981
(2R)-2-[4-[4-(4-heptylcyclohexyl)benzoyl]oxyphenoxy]propanoic acid
CID 70372481
(4-sulfanylphenyl) 4-(4-hexylcyclohexyl)benzoate
CID 173376277
(4-methylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 23334784
[4-(4-octylcyclohexyl)phenyl] 4-butylbenzoate
CID 23334690
(4-propoxyphenyl) 4-(4-octylcyclohexyl)benzoate
CID 23334653
1-[4-(4-decylcyclohexyl)cyclohexyl]-4-(difluoromethoxy)benzene
CID 18658967
[4-[(2S)-1-propoxypropan-2-yl]oxyphenyl] 4-(4-pentylcyclohexyl)benzoate
CID 169302435
(4-prop-1-en-2-ylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 142331705
(4-cyanophenyl) 4-(4-heptylcyclohexyl)benzoate
CID 20544641
[4-(4-pentylcyclohexyl)phenyl] 4-prop-2-enoxybenzoate
CID 71345427
1-(difluoromethoxy)-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]benzene
CID 14765980

Frequently Asked Questions

What is the IUPAC name of [4-(4-nonylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate?
The IUPAC name of [4-(4-nonylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate (CID 19436249) is [4-(4-nonylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate.
What is the SMILES notation for [4-(4-nonylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate?
The canonical SMILES for [4-(4-nonylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate is CCCCCCCCCC1CCC(c2ccc(OC(=O)c3ccc(OC(F)F)cc3)cc2)CC1.
What is the InChIKey of [4-(4-nonylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate?
The InChIKey is IYOCXIMNURAPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F2O3/c1-2-3-4-5-6-7-8-9-22-10-12-23(13-11-22)24-14-18-26(19-15-24)33-28(32)25-16-20-27(21-17-25)34-29(30)31/h14-23,29H,2-13H2,1H3.
What are the key properties of [4-(4-nonylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate?
[4-(4-nonylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate has a molecular weight of 472.62 g/mol, XLogP of 8.92, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-nonylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate is sourced from PubChem (CID 19436249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).