[4-[2,3-difluoro-4-[4-(1-hydroxybutyl)phenyl]phenyl]phenyl] 2-fluoro-4-(oxiran-2-yl)benzoate

C31H25F3O4 — CID 88964272

IUPAC[4-[2,3-difluoro-4-[4-(1-hydroxybutyl)phenyl]phenyl]phenyl] 2-fluoro-4-(oxiran-2-yl)benzoate
SMILESCCCC(O)c1ccc(-c2ccc(-c3ccc(OC(=O)c4ccc(C5CO5)cc4F)cc3)c(F)c2F)cc1
InChIInChI=1S/C31H25F3O4/c1-2-3-27(35)20-6-4-18(5-7-20)23-14-15-24(30(34)29(23)33)19-8-11-22(12-9-19)38-31(36)25-13-10-21(16-26(25)32)28-17-37-28/h4-16,27-28,35H,2-3,17H2,1H3
InChIKeyHSIYDUMQYMAOBV-UHFFFAOYSA-N
MW518.53 g/mol
LogP7.56
Rot. Bonds8

About [4-[2,3-difluoro-4-[4-(1-hydroxybutyl)phenyl]phenyl]phenyl] 2-fluoro-4-(oxiran-2-yl)benzoate

[4-[2,3-difluoro-4-[4-(1-hydroxybutyl)phenyl]phenyl]phenyl] 2-fluoro-4-(oxiran-2-yl)benzoate (PubChem CID 88964272) has the molecular formula C31H25F3O4 and a molecular weight of 518.53 g/mol. Its IUPAC name is [4-[2,3-difluoro-4-[4-(1-hydroxybutyl)phenyl]phenyl]phenyl] 2-fluoro-4-(oxiran-2-yl)benzoate.

Molecular Properties

Compound Name[4-[2,3-difluoro-4-[4-(1-hydroxybutyl)phenyl]phenyl]phenyl] 2-fluoro-4-(oxiran-2-yl)benzoate
PubChem CID88964272
Molecular FormulaC31H25F3O4
Molecular Weight518.53 g/mol
Exact Mass518.17
IUPAC Name[4-[2,3-difluoro-4-[4-(1-hydroxybutyl)phenyl]phenyl]phenyl] 2-fluoro-4-(oxiran-2-yl)benzoate
SMILESCCCC(O)c1ccc(-c2ccc(-c3ccc(OC(=O)c4ccc(C5CO5)cc4F)cc3)c(F)c2F)cc1
InChIInChI=1S/C31H25F3O4/c1-2-3-27(35)20-6-4-18(5-7-20)23-14-15-24(30(34)29(23)33)19-8-11-22(12-9-19)38-31(36)25-13-10-21(16-26(25)32)28-17-37-28/h4-16,27-28,35H,2-3,17H2,1H3
InChIKeyHSIYDUMQYMAOBV-UHFFFAOYSA-N
XLogP7.56
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.53
LogP ≤ 57.56
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

1-[4-[2,3-difluoro-4-[4-[2-[2-fluoro-4-(oxiran-2-yl)phenyl]ethyl]phenyl]phenyl]phenyl]ethanol
CID 89124581
1-[4-[4-[4-[[2,3-difluoro-4-(oxiran-2-yl)phenoxy]methyl]phenyl]-2,3-difluorophenyl]phenyl]butan-1-ol
CID 89124722
[4-(2,3-difluoro-4-octoxyphenyl)phenyl] 2-fluoro-4-(2-fluorooctoxy)benzoate
CID 67677156
1-[4-[[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]methoxy]-2-fluorophenyl]butan-1-ol
CID 88977796
(3,4,5-trifluorophenyl) 2-fluoro-4-[5-(propoxymethyl)oxan-2-yl]benzoate
CID 122500536
2-[4-[2-[4-[4-(4-ethylphenyl)-2,3-difluorophenyl]phenyl]ethyl]-3-fluorophenyl]oxirane
CID 89124613
[4-(4-ethoxy-2,3-difluorophenyl)phenyl] 2,3-difluoro-4-[4-(1-hydroxyethyl)phenyl]benzoate
CID 89124858
[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
1-[4-[2,3-difluoro-4-[4-[(E)-2-[3-fluoro-4-(oxiran-2-yl)phenyl]ethenyl]cyclohexyl]phenyl]phenyl]butan-1-ol
CID 88953460
1-[4-[4-[[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]oxymethyl]-2,3-difluorophenyl]phenyl]butan-1-ol
CID 70946072
[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

Frequently Asked Questions

What is the IUPAC name of [4-[2,3-difluoro-4-[4-(1-hydroxybutyl)phenyl]phenyl]phenyl] 2-fluoro-4-(oxiran-2-yl)benzoate?
The IUPAC name of [4-[2,3-difluoro-4-[4-(1-hydroxybutyl)phenyl]phenyl]phenyl] 2-fluoro-4-(oxiran-2-yl)benzoate (CID 88964272) is [4-[2,3-difluoro-4-[4-(1-hydroxybutyl)phenyl]phenyl]phenyl] 2-fluoro-4-(oxiran-2-yl)benzoate.
What is the SMILES notation for [4-[2,3-difluoro-4-[4-(1-hydroxybutyl)phenyl]phenyl]phenyl] 2-fluoro-4-(oxiran-2-yl)benzoate?
The canonical SMILES for [4-[2,3-difluoro-4-[4-(1-hydroxybutyl)phenyl]phenyl]phenyl] 2-fluoro-4-(oxiran-2-yl)benzoate is CCCC(O)c1ccc(-c2ccc(-c3ccc(OC(=O)c4ccc(C5CO5)cc4F)cc3)c(F)c2F)cc1.
What is the InChIKey of [4-[2,3-difluoro-4-[4-(1-hydroxybutyl)phenyl]phenyl]phenyl] 2-fluoro-4-(oxiran-2-yl)benzoate?
The InChIKey is HSIYDUMQYMAOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F3O4/c1-2-3-27(35)20-6-4-18(5-7-20)23-14-15-24(30(34)29(23)33)19-8-11-22(12-9-19)38-31(36)25-13-10-21(16-26(25)32)28-17-37-28/h4-16,27-28,35H,2-3,17H2,1H3.
What are the key properties of [4-[2,3-difluoro-4-[4-(1-hydroxybutyl)phenyl]phenyl]phenyl] 2-fluoro-4-(oxiran-2-yl)benzoate?
[4-[2,3-difluoro-4-[4-(1-hydroxybutyl)phenyl]phenyl]phenyl] 2-fluoro-4-(oxiran-2-yl)benzoate has a molecular weight of 518.53 g/mol, XLogP of 7.56, 8 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-(1-hydroxybutyl)phenyl]phenyl]phenyl] 2-fluoro-4-(oxiran-2-yl)benzoate is sourced from PubChem (CID 88964272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).