[2,3-difluoro-4-[4-(1-hydroxyethyl)phenyl]phenyl] 4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate

C29H27F3O4 — CID 89124855

IUPAC[2,3-difluoro-4-[4-(1-hydroxyethyl)phenyl]phenyl] 4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate
SMILESCC(O)c1ccc(-c2ccc(OC(=O)C3CCC(c4ccc(C5CO5)c(F)c4)CC3)c(F)c2F)cc1
InChIInChI=1S/C29H27F3O4/c1-16(33)17-2-6-19(7-3-17)22-12-13-25(28(32)27(22)31)36-29(34)20-8-4-18(5-9-20)21-10-11-23(24(30)14-21)26-15-35-26/h2-3,6-7,10-14,16,18,20,26,33H,4-5,8-9,15H2,1H3
InChIKeyYGSGNMIZANNRGC-UHFFFAOYSA-N
MW496.53 g/mol
LogP6.77
Rot. Bonds6

About [2,3-difluoro-4-[4-(1-hydroxyethyl)phenyl]phenyl] 4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate

[2,3-difluoro-4-[4-(1-hydroxyethyl)phenyl]phenyl] 4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate (PubChem CID 89124855) has the molecular formula C29H27F3O4 and a molecular weight of 496.53 g/mol. Its IUPAC name is [2,3-difluoro-4-[4-(1-hydroxyethyl)phenyl]phenyl] 4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2,3-difluoro-4-[4-(1-hydroxyethyl)phenyl]phenyl] 4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate
PubChem CID89124855
Molecular FormulaC29H27F3O4
Molecular Weight496.53 g/mol
Exact Mass496.19
IUPAC Name[2,3-difluoro-4-[4-(1-hydroxyethyl)phenyl]phenyl] 4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate
SMILESCC(O)c1ccc(-c2ccc(OC(=O)C3CCC(c4ccc(C5CO5)c(F)c4)CC3)c(F)c2F)cc1
InChIInChI=1S/C29H27F3O4/c1-16(33)17-2-6-19(7-3-17)22-12-13-25(28(32)27(22)31)36-29(34)20-8-4-18(5-9-20)21-10-11-23(24(30)14-21)26-15-35-26/h2-3,6-7,10-14,16,18,20,26,33H,4-5,8-9,15H2,1H3
InChIKeyYGSGNMIZANNRGC-UHFFFAOYSA-N
XLogP6.77
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.53
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[4-(4-ethylphenyl)-2,3-difluorophenyl] 4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate
CID 88963655
[2,3-difluoro-4-(4-propylphenyl)phenyl] 4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate
CID 88953463
(2,3-difluoro-4-methylphenyl) 4-methylcyclohexane-1-carboxylate;2-fluoro-4-(4-methylcyclohexyl)-1-[4-(4-methylcyclohexyl)phenyl]benzene
CID 91270931
[3-fluoro-4-(oxiran-2-yl)phenyl] 4-[2,3-difluoro-4-(4-propylphenyl)phenyl]cyclohexane-1-carboxylate
CID 88964109
[2,3-difluoro-4-(1-hydroxyethyl)phenyl] 4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2-fluorophenyl]cyclohex-3-ene-1-carboxylate
CID 88967718
[4-(4-ethenylcyclohexyl)-2,3-difluorophenyl] 4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate
CID 88953335
[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2,3-difluorophenyl] 5-fluorooxane-2-carboxylate
CID 89046000
1-[4-[2,3-difluoro-4-[4-[2-[2-fluoro-4-(oxiran-2-yl)phenyl]ethyl]phenyl]phenyl]phenyl]ethanol
CID 89124581
[2,3-difluoro-4-(4-propylphenyl)phenyl] 4-[3-fluoro-4-(oxiran-2-yl)phenyl]benzoate
CID 88953481
[4-[2,3-difluoro-4-(1-hydroxybutyl)phenyl]phenyl] 4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]cyclohexane-1-carboxylate
CID 88893832
(4-ethoxy-2-fluorophenyl) 4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate
CID 89430944
1-[2,3-difluoro-4-[[4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]methoxy]phenyl]butan-1-ol
CID 88977703

Frequently Asked Questions

What is the IUPAC name of [2,3-difluoro-4-[4-(1-hydroxyethyl)phenyl]phenyl] 4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate?
The IUPAC name of [2,3-difluoro-4-[4-(1-hydroxyethyl)phenyl]phenyl] 4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate (CID 89124855) is [2,3-difluoro-4-[4-(1-hydroxyethyl)phenyl]phenyl] 4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate.
What is the SMILES notation for [2,3-difluoro-4-[4-(1-hydroxyethyl)phenyl]phenyl] 4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate?
The canonical SMILES for [2,3-difluoro-4-[4-(1-hydroxyethyl)phenyl]phenyl] 4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate is CC(O)c1ccc(-c2ccc(OC(=O)C3CCC(c4ccc(C5CO5)c(F)c4)CC3)c(F)c2F)cc1.
What is the InChIKey of [2,3-difluoro-4-[4-(1-hydroxyethyl)phenyl]phenyl] 4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate?
The InChIKey is YGSGNMIZANNRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3O4/c1-16(33)17-2-6-19(7-3-17)22-12-13-25(28(32)27(22)31)36-29(34)20-8-4-18(5-9-20)21-10-11-23(24(30)14-21)26-15-35-26/h2-3,6-7,10-14,16,18,20,26,33H,4-5,8-9,15H2,1H3.
What are the key properties of [2,3-difluoro-4-[4-(1-hydroxyethyl)phenyl]phenyl] 4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate?
[2,3-difluoro-4-[4-(1-hydroxyethyl)phenyl]phenyl] 4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate has a molecular weight of 496.53 g/mol, XLogP of 6.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-difluoro-4-[4-(1-hydroxyethyl)phenyl]phenyl] 4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 89124855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).