(4-pentylphenyl) 4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorobenzoate

C30H40F2O2 — CID 139775833

IUPAC(4-pentylphenyl) 4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorobenzoate
SMILESCCCCCc1ccc(OC(=O)c2ccc(CCC3CCC(CCCC)CC3)c(F)c2F)cc1
InChIInChI=1S/C30H40F2O2/c1-3-5-7-9-23-15-19-26(20-16-23)34-30(33)27-21-18-25(28(31)29(27)32)17-14-24-12-10-22(11-13-24)8-6-4-2/h15-16,18-22,24H,3-14,17H2,1-2H3
InChIKeyDVJXPJWJQUJKSR-UHFFFAOYSA-N
MW470.64 g/mol
LogP8.85
Rot. Bonds12

About (4-pentylphenyl) 4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorobenzoate

(4-pentylphenyl) 4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorobenzoate (PubChem CID 139775833) has the molecular formula C30H40F2O2 and a molecular weight of 470.64 g/mol. Its IUPAC name is (4-pentylphenyl) 4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorobenzoate.

Molecular Properties

Compound Name(4-pentylphenyl) 4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorobenzoate
PubChem CID139775833
Molecular FormulaC30H40F2O2
Molecular Weight470.64 g/mol
Exact Mass470.30
IUPAC Name(4-pentylphenyl) 4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorobenzoate
SMILESCCCCCc1ccc(OC(=O)c2ccc(CCC3CCC(CCCC)CC3)c(F)c2F)cc1
InChIInChI=1S/C30H40F2O2/c1-3-5-7-9-23-15-19-26(20-16-23)34-30(33)27-21-18-25(28(31)29(27)32)17-14-24-12-10-22(11-13-24)8-6-4-2/h15-16,18-22,24H,3-14,17H2,1-2H3
InChIKeyDVJXPJWJQUJKSR-UHFFFAOYSA-N
XLogP8.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.64
LogP ≤ 58.85
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-(trifluoromethoxy)phenyl] 4-[4-(4-pentylcyclohexyl)butyl]benzoate
CID 54180213
(4-propylphenyl) 2,3-difluoro-4-(4-pentylcyclohexen-1-yl)benzoate
CID 19103534
[4-[4-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-nonoxybenzoate
CID 54225781
[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-undecoxybenzoate
CID 67857417
2,3-difluoro-1-[2-(4-heptylcyclohexyl)ethyl]-4-(4-heptylphenyl)benzene
CID 67895821
(3,4-difluorophenyl) 2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]benzoate
CID 54132307
(3,4-difluorophenyl) 2-fluoro-4-[2-(4-nonylcyclohexyl)ethyl]benzoate
CID 54433765
[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl] acetate
CID 54119401
(4-cyano-3-fluorophenyl) 2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzoate
CID 15027248
[4-(4-octylcyclohexyl)phenyl] 4-butylbenzoate
CID 23334690
1-[4-(4-pentylcyclohexyl)butyl]-4-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 18965925
1-butoxy-2,3-difluoro-4-[2-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]ethyl]benzene
CID 154607428

Frequently Asked Questions

What is the IUPAC name of (4-pentylphenyl) 4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorobenzoate?
The IUPAC name of (4-pentylphenyl) 4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorobenzoate (CID 139775833) is (4-pentylphenyl) 4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorobenzoate.
What is the SMILES notation for (4-pentylphenyl) 4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorobenzoate?
The canonical SMILES for (4-pentylphenyl) 4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorobenzoate is CCCCCc1ccc(OC(=O)c2ccc(CCC3CCC(CCCC)CC3)c(F)c2F)cc1.
What is the InChIKey of (4-pentylphenyl) 4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorobenzoate?
The InChIKey is DVJXPJWJQUJKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40F2O2/c1-3-5-7-9-23-15-19-26(20-16-23)34-30(33)27-21-18-25(28(31)29(27)32)17-14-24-12-10-22(11-13-24)8-6-4-2/h15-16,18-22,24H,3-14,17H2,1-2H3.
What are the key properties of (4-pentylphenyl) 4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorobenzoate?
(4-pentylphenyl) 4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorobenzoate has a molecular weight of 470.64 g/mol, XLogP of 8.85, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pentylphenyl) 4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorobenzoate is sourced from PubChem (CID 139775833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).