[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2-fluorophenyl] 4-butylcyclohexene-1-carboxylate

C31H29F3O3 — CID 88998148

IUPAC[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2-fluorophenyl] 4-butylcyclohexene-1-carboxylate
SMILESCCCCC1CC=C(C(=O)Oc2ccc(-c3ccc(-c4ccc(C5CO5)c(F)c4F)cc3)cc2F)CC1
InChIInChI=1S/C31H29F3O3/c1-2-3-4-19-5-7-22(8-6-19)31(35)37-27-16-13-23(17-26(27)32)20-9-11-21(12-10-20)24-14-15-25(28-18-36-28)30(34)29(24)33/h7,9-17,19,28H,2-6,8,18H2,1H3
InChIKeyWMYWICWIHGZXRH-UHFFFAOYSA-N
MW506.56 g/mol
LogP8.33
Rot. Bonds8

About [4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2-fluorophenyl] 4-butylcyclohexene-1-carboxylate

[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2-fluorophenyl] 4-butylcyclohexene-1-carboxylate (PubChem CID 88998148) has the molecular formula C31H29F3O3 and a molecular weight of 506.56 g/mol. Its IUPAC name is [4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2-fluorophenyl] 4-butylcyclohexene-1-carboxylate.

Molecular Properties

Compound Name[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2-fluorophenyl] 4-butylcyclohexene-1-carboxylate
PubChem CID88998148
Molecular FormulaC31H29F3O3
Molecular Weight506.56 g/mol
Exact Mass506.21
IUPAC Name[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2-fluorophenyl] 4-butylcyclohexene-1-carboxylate
SMILESCCCCC1CC=C(C(=O)Oc2ccc(-c3ccc(-c4ccc(C5CO5)c(F)c4F)cc3)cc2F)CC1
InChIInChI=1S/C31H29F3O3/c1-2-3-4-19-5-7-22(8-6-19)31(35)37-27-16-13-23(17-26(27)32)20-9-11-21(12-10-20)24-14-15-25(28-18-36-28)30(34)29(24)33/h7,9-17,19,28H,2-6,8,18H2,1H3
InChIKeyWMYWICWIHGZXRH-UHFFFAOYSA-N
XLogP8.33
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.56
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-[4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl]-5-butyloxane
CID 126765275
[2,3-difluoro-4-(4-propylphenyl)phenyl] 4-[3-fluoro-4-(oxiran-2-yl)phenyl]benzoate
CID 88953481
2-[4-[4-[4-(4-but-3-enylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluorophenyl]oxirane
CID 88571641
2-[[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2-fluorophenoxy]methyl]-5-methyloxane
CID 89045959
2-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]-5-heptyloxane
CID 67732531
1-ethoxy-2,3-difluoro-4-[4-[2-fluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]benzene
CID 59609819
2-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]-5-pentyl-1,3-dioxane
CID 67734807
2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-5-pentyloxane
CID 67732475
1-(4-butylcyclohexyl)-2,3-difluoro-4-(3-fluoro-4-propoxyphenyl)benzene
CID 141107099
2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexen-1-yl)phenyl]phenyl]-4-propoxybenzene
CID 67731464
2-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane
CID 67732567
5-ethenyl-2-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]oxane
CID 126765337

Frequently Asked Questions

What is the IUPAC name of [4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2-fluorophenyl] 4-butylcyclohexene-1-carboxylate?
The IUPAC name of [4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2-fluorophenyl] 4-butylcyclohexene-1-carboxylate (CID 88998148) is [4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2-fluorophenyl] 4-butylcyclohexene-1-carboxylate.
What is the SMILES notation for [4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2-fluorophenyl] 4-butylcyclohexene-1-carboxylate?
The canonical SMILES for [4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2-fluorophenyl] 4-butylcyclohexene-1-carboxylate is CCCCC1CC=C(C(=O)Oc2ccc(-c3ccc(-c4ccc(C5CO5)c(F)c4F)cc3)cc2F)CC1.
What is the InChIKey of [4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2-fluorophenyl] 4-butylcyclohexene-1-carboxylate?
The InChIKey is WMYWICWIHGZXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3O3/c1-2-3-4-19-5-7-22(8-6-19)31(35)37-27-16-13-23(17-26(27)32)20-9-11-21(12-10-20)24-14-15-25(28-18-36-28)30(34)29(24)33/h7,9-17,19,28H,2-6,8,18H2,1H3.
What are the key properties of [4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2-fluorophenyl] 4-butylcyclohexene-1-carboxylate?
[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2-fluorophenyl] 4-butylcyclohexene-1-carboxylate has a molecular weight of 506.56 g/mol, XLogP of 8.33, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2-fluorophenyl] 4-butylcyclohexene-1-carboxylate is sourced from PubChem (CID 88998148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).