[4-[2,3-difluoro-4-(4-hydroxycyclohexyl)phenyl]cyclohexyl] 4-ethoxy-3-fluorobenzoate

C27H31F3O4 — CID 143909618

IUPAC[4-[2,3-difluoro-4-(4-hydroxycyclohexyl)phenyl]cyclohexyl] 4-ethoxy-3-fluorobenzoate
SMILESCCOc1ccc(C(=O)OC2CCC(c3ccc(C4CCC(O)CC4)c(F)c3F)CC2)cc1F
InChIInChI=1S/C27H31F3O4/c1-2-33-24-14-7-18(15-23(24)28)27(32)34-20-10-5-17(6-11-20)22-13-12-21(25(29)26(22)30)16-3-8-19(31)9-4-16/h7,12-17,19-20,31H,2-6,8-11H2,1H3
InChIKeyRYBSYAGFEPJNLV-UHFFFAOYSA-N
MW476.54 g/mol
LogP6.40
Rot. Bonds6

About [4-[2,3-difluoro-4-(4-hydroxycyclohexyl)phenyl]cyclohexyl] 4-ethoxy-3-fluorobenzoate

[4-[2,3-difluoro-4-(4-hydroxycyclohexyl)phenyl]cyclohexyl] 4-ethoxy-3-fluorobenzoate (PubChem CID 143909618) has the molecular formula C27H31F3O4 and a molecular weight of 476.54 g/mol. Its IUPAC name is [4-[2,3-difluoro-4-(4-hydroxycyclohexyl)phenyl]cyclohexyl] 4-ethoxy-3-fluorobenzoate.

Molecular Properties

Compound Name[4-[2,3-difluoro-4-(4-hydroxycyclohexyl)phenyl]cyclohexyl] 4-ethoxy-3-fluorobenzoate
PubChem CID143909618
Molecular FormulaC27H31F3O4
Molecular Weight476.54 g/mol
Exact Mass476.22
IUPAC Name[4-[2,3-difluoro-4-(4-hydroxycyclohexyl)phenyl]cyclohexyl] 4-ethoxy-3-fluorobenzoate
SMILESCCOc1ccc(C(=O)OC2CCC(c3ccc(C4CCC(O)CC4)c(F)c3F)CC2)cc1F
InChIInChI=1S/C27H31F3O4/c1-2-33-24-14-7-18(15-23(24)28)27(32)34-20-10-5-17(6-11-20)22-13-12-21(25(29)26(22)30)16-3-8-19(31)9-4-16/h7,12-17,19-20,31H,2-6,8-11H2,1H3
InChIKeyRYBSYAGFEPJNLV-UHFFFAOYSA-N
XLogP6.40
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.54
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-[2,3-difluoro-4-(4-hydroxycyclohexyl)phenyl]cyclohexyl] 4-ethoxy-3-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(2,3-difluoro-4-methylphenyl)cyclohexyl] 4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]benzoate
CID 58453622
[4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]cyclohexyl] 4-ethoxy-2-fluorobenzoate
CID 89430950
[4-(4-butoxy-3-fluorophenyl)cyclohexyl] 2,3-difluoro-4-(4-propoxycyclohexyl)benzoate
CID 89430293
[4-(4-heptylcyclohexyl)cyclohexyl] 3-fluoro-4-heptoxybenzoate
CID 19847030
1-ethoxy-4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexyl]-2,3-difluorobenzene
CID 58140713
[4-[2,3-difluoro-4-(4-propoxycyclohexyl)phenyl]cyclohexyl] 4-butoxy-2,3-difluorobenzoate
CID 89431052
cyclopentyl 4-amino-3-ethoxybenzoate
CID 82057553
[4-[2,3-difluoro-4-(4-prop-1-enylcyclohexyl)phenyl]cyclohexyl] 4-ethoxy-2-fluorobenzoate
CID 77471046
1-ethoxy-4-[4-[1-(4-ethoxy-3-fluorophenyl)-2-fluoroethyl]cyclohexyl]-2,3-difluorobenzene
CID 66962516
[4-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]cyclohexyl] 2,3-difluoro-4-prop-2-enoxybenzoate
CID 89431112
[4-(ethoxymethyl)-2-fluorophenyl] 4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]benzoate
CID 89124813
(4-but-3-enoxy-3-fluorophenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]benzoate
CID 89431105

Frequently Asked Questions

What is the IUPAC name of [4-[2,3-difluoro-4-(4-hydroxycyclohexyl)phenyl]cyclohexyl] 4-ethoxy-3-fluorobenzoate?
The IUPAC name of [4-[2,3-difluoro-4-(4-hydroxycyclohexyl)phenyl]cyclohexyl] 4-ethoxy-3-fluorobenzoate (CID 143909618) is [4-[2,3-difluoro-4-(4-hydroxycyclohexyl)phenyl]cyclohexyl] 4-ethoxy-3-fluorobenzoate.
What is the SMILES notation for [4-[2,3-difluoro-4-(4-hydroxycyclohexyl)phenyl]cyclohexyl] 4-ethoxy-3-fluorobenzoate?
The canonical SMILES for [4-[2,3-difluoro-4-(4-hydroxycyclohexyl)phenyl]cyclohexyl] 4-ethoxy-3-fluorobenzoate is CCOc1ccc(C(=O)OC2CCC(c3ccc(C4CCC(O)CC4)c(F)c3F)CC2)cc1F.
What is the InChIKey of [4-[2,3-difluoro-4-(4-hydroxycyclohexyl)phenyl]cyclohexyl] 4-ethoxy-3-fluorobenzoate?
The InChIKey is RYBSYAGFEPJNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3O4/c1-2-33-24-14-7-18(15-23(24)28)27(32)34-20-10-5-17(6-11-20)22-13-12-21(25(29)26(22)30)16-3-8-19(31)9-4-16/h7,12-17,19-20,31H,2-6,8-11H2,1H3.
What are the key properties of [4-[2,3-difluoro-4-(4-hydroxycyclohexyl)phenyl]cyclohexyl] 4-ethoxy-3-fluorobenzoate?
[4-[2,3-difluoro-4-(4-hydroxycyclohexyl)phenyl]cyclohexyl] 4-ethoxy-3-fluorobenzoate has a molecular weight of 476.54 g/mol, XLogP of 6.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,3-difluoro-4-(4-hydroxycyclohexyl)phenyl]cyclohexyl] 4-ethoxy-3-fluorobenzoate is sourced from PubChem (CID 143909618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).