[4-[2,3-difluoro-4-(1-hydroxybutyl)phenyl]cyclohexyl] 4-[4-(2,3-difluoro-4-hydroxyphenyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate

C35H36F6O4 — CID 88893787

IUPAC[4-[2,3-difluoro-4-(1-hydroxybutyl)phenyl]cyclohexyl] 4-[4-(2,3-difluoro-4-hydroxyphenyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate
SMILESCCCC(O)c1ccc(C2CCC(OC(=O)C3CCC(c4ccc(-c5ccc(O)c(F)c5F)c(F)c4F)CC3)CC2)c(F)c1F
InChIInChI=1S/C35H36F6O4/c1-2-3-27(42)26-15-13-23(30(37)33(26)40)19-8-10-21(11-9-19)45-35(44)20-6-4-18(5-7-20)22-12-14-24(31(38)29(22)36)25-16-17-28(43)34(41)32(25)39/h12-21,27,42-43H,2-11H2,1H3
InChIKeyYSWLIECOSCXENV-UHFFFAOYSA-N
MW634.66 g/mol
LogP9.27
Rot. Bonds8

About [4-[2,3-difluoro-4-(1-hydroxybutyl)phenyl]cyclohexyl] 4-[4-(2,3-difluoro-4-hydroxyphenyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate

[4-[2,3-difluoro-4-(1-hydroxybutyl)phenyl]cyclohexyl] 4-[4-(2,3-difluoro-4-hydroxyphenyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate (PubChem CID 88893787) has the molecular formula C35H36F6O4 and a molecular weight of 634.66 g/mol. Its IUPAC name is [4-[2,3-difluoro-4-(1-hydroxybutyl)phenyl]cyclohexyl] 4-[4-(2,3-difluoro-4-hydroxyphenyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[2,3-difluoro-4-(1-hydroxybutyl)phenyl]cyclohexyl] 4-[4-(2,3-difluoro-4-hydroxyphenyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate
PubChem CID88893787
Molecular FormulaC35H36F6O4
Molecular Weight634.66 g/mol
Exact Mass634.25
IUPAC Name[4-[2,3-difluoro-4-(1-hydroxybutyl)phenyl]cyclohexyl] 4-[4-(2,3-difluoro-4-hydroxyphenyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate
SMILESCCCC(O)c1ccc(C2CCC(OC(=O)C3CCC(c4ccc(-c5ccc(O)c(F)c5F)c(F)c4F)CC3)CC2)c(F)c1F
InChIInChI=1S/C35H36F6O4/c1-2-3-27(42)26-15-13-23(30(37)33(26)40)19-8-10-21(11-9-19)45-35(44)20-6-4-18(5-7-20)22-12-14-24(31(38)29(22)36)25-16-17-28(43)34(41)32(25)39/h12-21,27,42-43H,2-11H2,1H3
InChIKeyYSWLIECOSCXENV-UHFFFAOYSA-N
XLogP9.27
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.66
LogP ≤ 59.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[2,3-difluoro-4-(1-hydroxybutyl)phenyl]cyclohexyl] 4-[4-(2,3-difluoro-4-hydroxyphenyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate?
The IUPAC name of [4-[2,3-difluoro-4-(1-hydroxybutyl)phenyl]cyclohexyl] 4-[4-(2,3-difluoro-4-hydroxyphenyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate (CID 88893787) is [4-[2,3-difluoro-4-(1-hydroxybutyl)phenyl]cyclohexyl] 4-[4-(2,3-difluoro-4-hydroxyphenyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate.
What is the SMILES notation for [4-[2,3-difluoro-4-(1-hydroxybutyl)phenyl]cyclohexyl] 4-[4-(2,3-difluoro-4-hydroxyphenyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate?
The canonical SMILES for [4-[2,3-difluoro-4-(1-hydroxybutyl)phenyl]cyclohexyl] 4-[4-(2,3-difluoro-4-hydroxyphenyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate is CCCC(O)c1ccc(C2CCC(OC(=O)C3CCC(c4ccc(-c5ccc(O)c(F)c5F)c(F)c4F)CC3)CC2)c(F)c1F.
What is the InChIKey of [4-[2,3-difluoro-4-(1-hydroxybutyl)phenyl]cyclohexyl] 4-[4-(2,3-difluoro-4-hydroxyphenyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate?
The InChIKey is YSWLIECOSCXENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F6O4/c1-2-3-27(42)26-15-13-23(30(37)33(26)40)19-8-10-21(11-9-19)45-35(44)20-6-4-18(5-7-20)22-12-14-24(31(38)29(22)36)25-16-17-28(43)34(41)32(25)39/h12-21,27,42-43H,2-11H2,1H3.
What are the key properties of [4-[2,3-difluoro-4-(1-hydroxybutyl)phenyl]cyclohexyl] 4-[4-(2,3-difluoro-4-hydroxyphenyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate?
[4-[2,3-difluoro-4-(1-hydroxybutyl)phenyl]cyclohexyl] 4-[4-(2,3-difluoro-4-hydroxyphenyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate has a molecular weight of 634.66 g/mol, XLogP of 9.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,3-difluoro-4-(1-hydroxybutyl)phenyl]cyclohexyl] 4-[4-(2,3-difluoro-4-hydroxyphenyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 88893787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).