[2-[4-[5-[4-[4-(4,4-difluorobut-3-enyl)phenyl]phenyl]oxan-2-yl]cyclohexyl]-4-hydroxybutyl] 2-methylpropanoate

C35H46F2O4 — CID 145411426

IUPAC[2-[4-[5-[4-[4-(4,4-difluorobut-3-enyl)phenyl]phenyl]oxan-2-yl]cyclohexyl]-4-hydroxybutyl] 2-methylpropanoate
SMILESCC(C)C(=O)OCC(CCO)C1CCC(C2CCC(c3ccc(-c4ccc(CCC=C(F)F)cc4)cc3)CO2)CC1
InChIInChI=1S/C35H46F2O4/c1-24(2)35(39)41-23-32(20-21-38)29-14-16-30(17-15-29)33-19-18-31(22-40-33)28-12-10-27(11-13-28)26-8-6-25(7-9-26)4-3-5-34(36)37/h5-13,24,29-33,38H,3-4,14-23H2,1-2H3
InChIKeyQBOVPVVRRPXUAW-UHFFFAOYSA-N
MW568.75 g/mol
LogP8.33
Rot. Bonds12

About [2-[4-[5-[4-[4-(4,4-difluorobut-3-enyl)phenyl]phenyl]oxan-2-yl]cyclohexyl]-4-hydroxybutyl] 2-methylpropanoate

[2-[4-[5-[4-[4-(4,4-difluorobut-3-enyl)phenyl]phenyl]oxan-2-yl]cyclohexyl]-4-hydroxybutyl] 2-methylpropanoate (PubChem CID 145411426) has the molecular formula C35H46F2O4 and a molecular weight of 568.75 g/mol. Its IUPAC name is [2-[4-[5-[4-[4-(4,4-difluorobut-3-enyl)phenyl]phenyl]oxan-2-yl]cyclohexyl]-4-hydroxybutyl] 2-methylpropanoate.

Molecular Properties

Compound Name[2-[4-[5-[4-[4-(4,4-difluorobut-3-enyl)phenyl]phenyl]oxan-2-yl]cyclohexyl]-4-hydroxybutyl] 2-methylpropanoate
PubChem CID145411426
Molecular FormulaC35H46F2O4
Molecular Weight568.75 g/mol
Exact Mass568.34
IUPAC Name[2-[4-[5-[4-[4-(4,4-difluorobut-3-enyl)phenyl]phenyl]oxan-2-yl]cyclohexyl]-4-hydroxybutyl] 2-methylpropanoate
SMILESCC(C)C(=O)OCC(CCO)C1CCC(C2CCC(c3ccc(-c4ccc(CCC=C(F)F)cc4)cc3)CO2)CC1
InChIInChI=1S/C35H46F2O4/c1-24(2)35(39)41-23-32(20-21-38)29-14-16-30(17-15-29)33-19-18-31(22-40-33)28-12-10-27(11-13-28)26-8-6-25(7-9-26)4-3-5-34(36)37/h5-13,24,29-33,38H,3-4,14-23H2,1-2H3
InChIKeyQBOVPVVRRPXUAW-UHFFFAOYSA-N
XLogP8.33
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.75
LogP ≤ 58.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[5-[4-[4-(4,4-difluorobut-3-enyl)phenyl]phenyl]oxan-2-yl]cyclohexyl]-4-hydroxybutyl] 2-methylpropanoate?
The IUPAC name of [2-[4-[5-[4-[4-(4,4-difluorobut-3-enyl)phenyl]phenyl]oxan-2-yl]cyclohexyl]-4-hydroxybutyl] 2-methylpropanoate (CID 145411426) is [2-[4-[5-[4-[4-(4,4-difluorobut-3-enyl)phenyl]phenyl]oxan-2-yl]cyclohexyl]-4-hydroxybutyl] 2-methylpropanoate.
What is the SMILES notation for [2-[4-[5-[4-[4-(4,4-difluorobut-3-enyl)phenyl]phenyl]oxan-2-yl]cyclohexyl]-4-hydroxybutyl] 2-methylpropanoate?
The canonical SMILES for [2-[4-[5-[4-[4-(4,4-difluorobut-3-enyl)phenyl]phenyl]oxan-2-yl]cyclohexyl]-4-hydroxybutyl] 2-methylpropanoate is CC(C)C(=O)OCC(CCO)C1CCC(C2CCC(c3ccc(-c4ccc(CCC=C(F)F)cc4)cc3)CO2)CC1.
What is the InChIKey of [2-[4-[5-[4-[4-(4,4-difluorobut-3-enyl)phenyl]phenyl]oxan-2-yl]cyclohexyl]-4-hydroxybutyl] 2-methylpropanoate?
The InChIKey is QBOVPVVRRPXUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46F2O4/c1-24(2)35(39)41-23-32(20-21-38)29-14-16-30(17-15-29)33-19-18-31(22-40-33)28-12-10-27(11-13-28)26-8-6-25(7-9-26)4-3-5-34(36)37/h5-13,24,29-33,38H,3-4,14-23H2,1-2H3.
What are the key properties of [2-[4-[5-[4-[4-(4,4-difluorobut-3-enyl)phenyl]phenyl]oxan-2-yl]cyclohexyl]-4-hydroxybutyl] 2-methylpropanoate?
[2-[4-[5-[4-[4-(4,4-difluorobut-3-enyl)phenyl]phenyl]oxan-2-yl]cyclohexyl]-4-hydroxybutyl] 2-methylpropanoate has a molecular weight of 568.75 g/mol, XLogP of 8.33, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[5-[4-[4-(4,4-difluorobut-3-enyl)phenyl]phenyl]oxan-2-yl]cyclohexyl]-4-hydroxybutyl] 2-methylpropanoate is sourced from PubChem (CID 145411426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).