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

C38H42F6O2 — CID 58453713

IUPAC[4-(2,3-difluoro-4-pentylphenyl)cyclohexyl] 4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexyl]-2,3-difluorobenzoate
SMILESCCCCCc1ccc(C2CCC(OC(=O)c3ccc(C4CCC(c5ccc(CC)c(F)c5F)CC4)c(F)c3F)CC2)c(F)c1F
InChIInChI=1S/C38H42F6O2/c1-3-5-6-7-26-15-19-29(35(42)33(26)40)25-12-16-27(17-13-25)46-38(45)31-21-20-30(36(43)37(31)44)24-10-8-23(9-11-24)28-18-14-22(4-2)32(39)34(28)41/h14-15,18-21,23-25,27H,3-13,16-17H2,1-2H3
InChIKeyLHJSGRKMMKUEQV-UHFFFAOYSA-N
MW644.74 g/mol
LogP11.14
Rot. Bonds10

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

[4-(2,3-difluoro-4-pentylphenyl)cyclohexyl] 4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexyl]-2,3-difluorobenzoate (PubChem CID 58453713) has the molecular formula C38H42F6O2 and a molecular weight of 644.74 g/mol. Its IUPAC name is [4-(2,3-difluoro-4-pentylphenyl)cyclohexyl] 4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexyl]-2,3-difluorobenzoate.

Molecular Properties

Compound Name[4-(2,3-difluoro-4-pentylphenyl)cyclohexyl] 4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexyl]-2,3-difluorobenzoate
PubChem CID58453713
Molecular FormulaC38H42F6O2
Molecular Weight644.74 g/mol
Exact Mass644.31
IUPAC Name[4-(2,3-difluoro-4-pentylphenyl)cyclohexyl] 4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexyl]-2,3-difluorobenzoate
SMILESCCCCCc1ccc(C2CCC(OC(=O)c3ccc(C4CCC(c5ccc(CC)c(F)c5F)CC4)c(F)c3F)CC2)c(F)c1F
InChIInChI=1S/C38H42F6O2/c1-3-5-6-7-26-15-19-29(35(42)33(26)40)25-12-16-27(17-13-25)46-38(45)31-21-20-30(36(43)37(31)44)24-10-8-23(9-11-24)28-18-14-22(4-2)32(39)34(28)41/h14-15,18-21,23-25,27H,3-13,16-17H2,1-2H3
InChIKeyLHJSGRKMMKUEQV-UHFFFAOYSA-N
XLogP11.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.74
LogP ≤ 511.14
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-(2,3-difluoro-4-pentylphenyl)cyclohexyl] 4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexyl]-2,3-difluorobenzoate?
The IUPAC name of [4-(2,3-difluoro-4-pentylphenyl)cyclohexyl] 4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexyl]-2,3-difluorobenzoate (CID 58453713) is [4-(2,3-difluoro-4-pentylphenyl)cyclohexyl] 4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexyl]-2,3-difluorobenzoate.
What is the SMILES notation for [4-(2,3-difluoro-4-pentylphenyl)cyclohexyl] 4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexyl]-2,3-difluorobenzoate?
The canonical SMILES for [4-(2,3-difluoro-4-pentylphenyl)cyclohexyl] 4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexyl]-2,3-difluorobenzoate is CCCCCc1ccc(C2CCC(OC(=O)c3ccc(C4CCC(c5ccc(CC)c(F)c5F)CC4)c(F)c3F)CC2)c(F)c1F.
What is the InChIKey of [4-(2,3-difluoro-4-pentylphenyl)cyclohexyl] 4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexyl]-2,3-difluorobenzoate?
The InChIKey is LHJSGRKMMKUEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42F6O2/c1-3-5-6-7-26-15-19-29(35(42)33(26)40)25-12-16-27(17-13-25)46-38(45)31-21-20-30(36(43)37(31)44)24-10-8-23(9-11-24)28-18-14-22(4-2)32(39)34(28)41/h14-15,18-21,23-25,27H,3-13,16-17H2,1-2H3.
What are the key properties of [4-(2,3-difluoro-4-pentylphenyl)cyclohexyl] 4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexyl]-2,3-difluorobenzoate?
[4-(2,3-difluoro-4-pentylphenyl)cyclohexyl] 4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexyl]-2,3-difluorobenzoate has a molecular weight of 644.74 g/mol, XLogP of 11.14, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-difluoro-4-pentylphenyl)cyclohexyl] 4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexyl]-2,3-difluorobenzoate is sourced from PubChem (CID 58453713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).