[4-[2,3-difluoro-4-(4-propoxycyclohexyl)phenyl]cyclohexyl] 4-butoxy-2,3-difluorobenzoate

C32H40F4O4 — CID 89431052

IUPAC[4-[2,3-difluoro-4-(4-propoxycyclohexyl)phenyl]cyclohexyl] 4-butoxy-2,3-difluorobenzoate
SMILESCCCCOc1ccc(C(=O)OC2CCC(c3ccc(C4CCC(OCCC)CC4)c(F)c3F)CC2)c(F)c1F
InChIInChI=1S/C32H40F4O4/c1-3-5-19-39-27-17-16-26(30(35)31(27)36)32(37)40-23-12-8-21(9-13-23)25-15-14-24(28(33)29(25)34)20-6-10-22(11-7-20)38-18-4-2/h14-17,20-23H,3-13,18-19H2,1-2H3
InChIKeyQLGHCPXXCNZXDY-UHFFFAOYSA-N
MW564.66 g/mol
LogP8.76
Rot. Bonds11

About [4-[2,3-difluoro-4-(4-propoxycyclohexyl)phenyl]cyclohexyl] 4-butoxy-2,3-difluorobenzoate

[4-[2,3-difluoro-4-(4-propoxycyclohexyl)phenyl]cyclohexyl] 4-butoxy-2,3-difluorobenzoate (PubChem CID 89431052) has the molecular formula C32H40F4O4 and a molecular weight of 564.66 g/mol. Its IUPAC name is [4-[2,3-difluoro-4-(4-propoxycyclohexyl)phenyl]cyclohexyl] 4-butoxy-2,3-difluorobenzoate.

Molecular Properties

Compound Name[4-[2,3-difluoro-4-(4-propoxycyclohexyl)phenyl]cyclohexyl] 4-butoxy-2,3-difluorobenzoate
PubChem CID89431052
Molecular FormulaC32H40F4O4
Molecular Weight564.66 g/mol
Exact Mass564.29
IUPAC Name[4-[2,3-difluoro-4-(4-propoxycyclohexyl)phenyl]cyclohexyl] 4-butoxy-2,3-difluorobenzoate
SMILESCCCCOc1ccc(C(=O)OC2CCC(c3ccc(C4CCC(OCCC)CC4)c(F)c3F)CC2)c(F)c1F
InChIInChI=1S/C32H40F4O4/c1-3-5-19-39-27-17-16-26(30(35)31(27)36)32(37)40-23-12-8-21(9-13-23)25-15-14-24(28(33)29(25)34)20-6-10-22(11-7-20)38-18-4-2/h14-17,20-23H,3-13,18-19H2,1-2H3
InChIKeyQLGHCPXXCNZXDY-UHFFFAOYSA-N
XLogP8.76
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.66
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[2,3-difluoro-4-(4-propoxycyclohexyl)phenyl]cyclohexyl] 4-butoxy-2,3-difluorobenzoate with MolForge

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Launch Full Analysis

Related Compounds

[4-(4-butoxy-3-fluorophenyl)cyclohexyl] 2,3-difluoro-4-(4-propoxycyclohexyl)benzoate
CID 89430293
1-butoxy-4-[4-[[2,3-difluoro-4-(4-propoxycyclohexyl)phenoxy]methyl]cyclohexyl]-2,3-difluorobenzene
CID 89429969
[4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexyl] 4-(4-ethoxyphenyl)-2,3-difluorobenzoate
CID 89430165
[4-[4-(4-butoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl] 4-(2,3-difluoro-4-methylphenyl)cyclohexane-1-carboxylate
CID 58453603
[4-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]cyclohexyl] 2,3-difluoro-4-prop-2-enoxybenzoate
CID 89431112
(4-butoxy-2,3-difluorophenyl) 4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-2,3-difluorobenzoate
CID 88856492
1-butoxy-4-(4-cyclopentylcyclohexyl)-2,3-difluorobenzene
CID 118119063
1-butoxy-2,3-difluoro-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]benzene
CID 67895926
[4-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]cyclohexyl] 2,3-difluoro-4-(oxiran-2-yl)benzoate
CID 88964012
1-butoxy-4-[4-[2-[4-(4-butoxycyclohexyl)-2,3-difluorophenyl]ethyl]cyclohexyl]-2,3-difluorobenzene
CID 89429702
2,3-difluoro-1-octoxy-4-(4-octylcyclohexyl)benzene
CID 19103732
1-butoxy-4-[4-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-2,3-difluorophenyl]-2,3-difluorobenzene
CID 88856310

Frequently Asked Questions

What is the IUPAC name of [4-[2,3-difluoro-4-(4-propoxycyclohexyl)phenyl]cyclohexyl] 4-butoxy-2,3-difluorobenzoate?
The IUPAC name of [4-[2,3-difluoro-4-(4-propoxycyclohexyl)phenyl]cyclohexyl] 4-butoxy-2,3-difluorobenzoate (CID 89431052) is [4-[2,3-difluoro-4-(4-propoxycyclohexyl)phenyl]cyclohexyl] 4-butoxy-2,3-difluorobenzoate.
What is the SMILES notation for [4-[2,3-difluoro-4-(4-propoxycyclohexyl)phenyl]cyclohexyl] 4-butoxy-2,3-difluorobenzoate?
The canonical SMILES for [4-[2,3-difluoro-4-(4-propoxycyclohexyl)phenyl]cyclohexyl] 4-butoxy-2,3-difluorobenzoate is CCCCOc1ccc(C(=O)OC2CCC(c3ccc(C4CCC(OCCC)CC4)c(F)c3F)CC2)c(F)c1F.
What is the InChIKey of [4-[2,3-difluoro-4-(4-propoxycyclohexyl)phenyl]cyclohexyl] 4-butoxy-2,3-difluorobenzoate?
The InChIKey is QLGHCPXXCNZXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F4O4/c1-3-5-19-39-27-17-16-26(30(35)31(27)36)32(37)40-23-12-8-21(9-13-23)25-15-14-24(28(33)29(25)34)20-6-10-22(11-7-20)38-18-4-2/h14-17,20-23H,3-13,18-19H2,1-2H3.
What are the key properties of [4-[2,3-difluoro-4-(4-propoxycyclohexyl)phenyl]cyclohexyl] 4-butoxy-2,3-difluorobenzoate?
[4-[2,3-difluoro-4-(4-propoxycyclohexyl)phenyl]cyclohexyl] 4-butoxy-2,3-difluorobenzoate has a molecular weight of 564.66 g/mol, XLogP of 8.76, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,3-difluoro-4-(4-propoxycyclohexyl)phenyl]cyclohexyl] 4-butoxy-2,3-difluorobenzoate is sourced from PubChem (CID 89431052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).