[4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexyl]cyclohexyl] 4-(2,3-difluoro-4-pentylphenyl)benzoate

C38H44F4O2 — CID 58453665

IUPAC[4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexyl]cyclohexyl] 4-(2,3-difluoro-4-pentylphenyl)benzoate
SMILESCCCCCc1ccc(-c2ccc(C(=O)OC3CCC(C4CCC(c5ccc(CC)c(F)c5F)CC4)CC3)cc2)c(F)c1F
InChIInChI=1S/C38H44F4O2/c1-3-5-6-7-29-19-23-33(37(42)35(29)40)28-12-14-30(15-13-28)38(43)44-31-20-16-26(17-21-31)25-8-10-27(11-9-25)32-22-18-24(4-2)34(39)36(32)41/h12-15,18-19,22-23,25-27,31H,3-11,16-17,20-21H2,1-2H3
InChIKeyIYQMYYSNFLOFAA-UHFFFAOYSA-N
MW608.76 g/mol
LogP10.89
Rot. Bonds10

About [4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexyl]cyclohexyl] 4-(2,3-difluoro-4-pentylphenyl)benzoate

[4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexyl]cyclohexyl] 4-(2,3-difluoro-4-pentylphenyl)benzoate (PubChem CID 58453665) has the molecular formula C38H44F4O2 and a molecular weight of 608.76 g/mol. Its IUPAC name is [4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexyl]cyclohexyl] 4-(2,3-difluoro-4-pentylphenyl)benzoate.

Molecular Properties

Compound Name[4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexyl]cyclohexyl] 4-(2,3-difluoro-4-pentylphenyl)benzoate
PubChem CID58453665
Molecular FormulaC38H44F4O2
Molecular Weight608.76 g/mol
Exact Mass608.33
IUPAC Name[4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexyl]cyclohexyl] 4-(2,3-difluoro-4-pentylphenyl)benzoate
SMILESCCCCCc1ccc(-c2ccc(C(=O)OC3CCC(C4CCC(c5ccc(CC)c(F)c5F)CC4)CC3)cc2)c(F)c1F
InChIInChI=1S/C38H44F4O2/c1-3-5-6-7-29-19-23-33(37(42)35(29)40)28-12-14-30(15-13-28)38(43)44-31-20-16-26(17-21-31)25-8-10-27(11-9-25)32-22-18-24(4-2)34(39)36(32)41/h12-15,18-19,22-23,25-27,31H,3-11,16-17,20-21H2,1-2H3
InChIKeyIYQMYYSNFLOFAA-UHFFFAOYSA-N
XLogP10.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.76
LogP ≤ 510.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexyl]cyclohexyl] 4-(2,3-difluoro-4-pentylphenyl)benzoate?
The IUPAC name of [4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexyl]cyclohexyl] 4-(2,3-difluoro-4-pentylphenyl)benzoate (CID 58453665) is [4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexyl]cyclohexyl] 4-(2,3-difluoro-4-pentylphenyl)benzoate.
What is the SMILES notation for [4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexyl]cyclohexyl] 4-(2,3-difluoro-4-pentylphenyl)benzoate?
The canonical SMILES for [4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexyl]cyclohexyl] 4-(2,3-difluoro-4-pentylphenyl)benzoate is CCCCCc1ccc(-c2ccc(C(=O)OC3CCC(C4CCC(c5ccc(CC)c(F)c5F)CC4)CC3)cc2)c(F)c1F.
What is the InChIKey of [4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexyl]cyclohexyl] 4-(2,3-difluoro-4-pentylphenyl)benzoate?
The InChIKey is IYQMYYSNFLOFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44F4O2/c1-3-5-6-7-29-19-23-33(37(42)35(29)40)28-12-14-30(15-13-28)38(43)44-31-20-16-26(17-21-31)25-8-10-27(11-9-25)32-22-18-24(4-2)34(39)36(32)41/h12-15,18-19,22-23,25-27,31H,3-11,16-17,20-21H2,1-2H3.
What are the key properties of [4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexyl]cyclohexyl] 4-(2,3-difluoro-4-pentylphenyl)benzoate?
[4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexyl]cyclohexyl] 4-(2,3-difluoro-4-pentylphenyl)benzoate has a molecular weight of 608.76 g/mol, XLogP of 10.89, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexyl]cyclohexyl] 4-(2,3-difluoro-4-pentylphenyl)benzoate is sourced from PubChem (CID 58453665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).