[4-chloro-2-(difluoromethoxy)phenyl] 4-(4-pentylcyclohexyl)benzoate

C25H29ClF2O3 — CID 139947277

IUPAC[4-chloro-2-(difluoromethoxy)phenyl] 4-(4-pentylcyclohexyl)benzoate
SMILESCCCCCC1CCC(c2ccc(C(=O)Oc3ccc(Cl)cc3OC(F)F)cc2)CC1
InChIInChI=1S/C25H29ClF2O3/c1-2-3-4-5-17-6-8-18(9-7-17)19-10-12-20(13-11-19)24(29)30-22-15-14-21(26)16-23(22)31-25(27)28/h10-18,25H,2-9H2,1H3
InChIKeyGXVRNUYKOBPSCM-UHFFFAOYSA-N
MW450.95 g/mol
LogP8.01
Rot. Bonds9

About [4-chloro-2-(difluoromethoxy)phenyl] 4-(4-pentylcyclohexyl)benzoate

[4-chloro-2-(difluoromethoxy)phenyl] 4-(4-pentylcyclohexyl)benzoate (PubChem CID 139947277) has the molecular formula C25H29ClF2O3 and a molecular weight of 450.95 g/mol. Its IUPAC name is [4-chloro-2-(difluoromethoxy)phenyl] 4-(4-pentylcyclohexyl)benzoate.

Molecular Properties

Compound Name[4-chloro-2-(difluoromethoxy)phenyl] 4-(4-pentylcyclohexyl)benzoate
PubChem CID139947277
Molecular FormulaC25H29ClF2O3
Molecular Weight450.95 g/mol
Exact Mass450.18
IUPAC Name[4-chloro-2-(difluoromethoxy)phenyl] 4-(4-pentylcyclohexyl)benzoate
SMILESCCCCCC1CCC(c2ccc(C(=O)Oc3ccc(Cl)cc3OC(F)F)cc2)CC1
InChIInChI=1S/C25H29ClF2O3/c1-2-3-4-5-17-6-8-18(9-7-17)19-10-12-20(13-11-19)24(29)30-22-15-14-21(26)16-23(22)31-25(27)28/h10-18,25H,2-9H2,1H3
InChIKeyGXVRNUYKOBPSCM-UHFFFAOYSA-N
XLogP8.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.95
LogP ≤ 58.01
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-nonylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate
CID 19436249
4-chloro-2-(difluoromethoxy)-1-[4-(4-hexylcyclohexyl)cyclohexyl]benzene
CID 139947282
1,2-difluoroethyl 4-(4-heptylcyclohexyl)benzoate
CID 67807602
[4-(4-propylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate
CID 14765981
1,2-difluoroethyl 4-(4-nonylcyclohexyl)benzoate
CID 67806925
1,2-difluoroethyl 4-(4-decylcyclohexyl)benzoate
CID 67807558
(2-cyano-4-methylphenyl) 4-(4-decylcyclohexyl)benzoate
CID 54211713
1-(difluoromethoxy)-2-fluoro-4-[4-(4-hexylcyclohexyl)cyclohexyl]benzene
CID 18659075
(2,6-difluoro-3-pyridinyl) 4-(4-butylcyclohexyl)benzoate
CID 19765607
(4-methylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 23334784
5-(4-butylcyclohexyl)-2-[4-chloro-2-(difluoromethoxy)phenyl]pyridine
CID 139947295
[4-(4-octylcyclohexyl)phenyl] 4-butylbenzoate
CID 23334690

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-(difluoromethoxy)phenyl] 4-(4-pentylcyclohexyl)benzoate?
The IUPAC name of [4-chloro-2-(difluoromethoxy)phenyl] 4-(4-pentylcyclohexyl)benzoate (CID 139947277) is [4-chloro-2-(difluoromethoxy)phenyl] 4-(4-pentylcyclohexyl)benzoate.
What is the SMILES notation for [4-chloro-2-(difluoromethoxy)phenyl] 4-(4-pentylcyclohexyl)benzoate?
The canonical SMILES for [4-chloro-2-(difluoromethoxy)phenyl] 4-(4-pentylcyclohexyl)benzoate is CCCCCC1CCC(c2ccc(C(=O)Oc3ccc(Cl)cc3OC(F)F)cc2)CC1.
What is the InChIKey of [4-chloro-2-(difluoromethoxy)phenyl] 4-(4-pentylcyclohexyl)benzoate?
The InChIKey is GXVRNUYKOBPSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClF2O3/c1-2-3-4-5-17-6-8-18(9-7-17)19-10-12-20(13-11-19)24(29)30-22-15-14-21(26)16-23(22)31-25(27)28/h10-18,25H,2-9H2,1H3.
What are the key properties of [4-chloro-2-(difluoromethoxy)phenyl] 4-(4-pentylcyclohexyl)benzoate?
[4-chloro-2-(difluoromethoxy)phenyl] 4-(4-pentylcyclohexyl)benzoate has a molecular weight of 450.95 g/mol, XLogP of 8.01, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-(difluoromethoxy)phenyl] 4-(4-pentylcyclohexyl)benzoate is sourced from PubChem (CID 139947277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).