[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]cyclohexyl] 4-(2,3-difluoro-4-hydroxyphenyl)benzoate

C33H30F4O4 — CID 88893789

IUPAC[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]cyclohexyl] 4-(2,3-difluoro-4-hydroxyphenyl)benzoate
SMILESO=C(OC1CCC(C2CC=C(c3ccc(C4CO4)c(F)c3F)CC2)CC1)c1ccc(-c2ccc(O)c(F)c2F)cc1
InChIInChI=1S/C33H30F4O4/c34-29-24(13-14-26(31(29)36)28-17-40-28)20-3-1-18(2-4-20)19-9-11-23(12-10-19)41-33(39)22-7-5-21(6-8-22)25-15-16-27(38)32(37)30(25)35/h3,5-8,13-16,18-19,23,28,38H,1-2,4,9-12,17H2
InChIKeyJWRIBHFTUPNWNI-UHFFFAOYSA-N
MW566.59 g/mol
LogP8.29
Rot. Bonds6

About [4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]cyclohexyl] 4-(2,3-difluoro-4-hydroxyphenyl)benzoate

[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]cyclohexyl] 4-(2,3-difluoro-4-hydroxyphenyl)benzoate (PubChem CID 88893789) has the molecular formula C33H30F4O4 and a molecular weight of 566.59 g/mol. Its IUPAC name is [4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]cyclohexyl] 4-(2,3-difluoro-4-hydroxyphenyl)benzoate.

Molecular Properties

Compound Name[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]cyclohexyl] 4-(2,3-difluoro-4-hydroxyphenyl)benzoate
PubChem CID88893789
Molecular FormulaC33H30F4O4
Molecular Weight566.59 g/mol
Exact Mass566.21
IUPAC Name[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]cyclohexyl] 4-(2,3-difluoro-4-hydroxyphenyl)benzoate
SMILESO=C(OC1CCC(C2CC=C(c3ccc(C4CO4)c(F)c3F)CC2)CC1)c1ccc(-c2ccc(O)c(F)c2F)cc1
InChIInChI=1S/C33H30F4O4/c34-29-24(13-14-26(31(29)36)28-17-40-28)20-3-1-18(2-4-20)19-9-11-23(12-10-19)41-33(39)22-7-5-21(6-8-22)25-15-16-27(38)32(37)30(25)35/h3,5-8,13-16,18-19,23,28,38H,1-2,4,9-12,17H2
InChIKeyJWRIBHFTUPNWNI-UHFFFAOYSA-N
XLogP8.29
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.59
LogP ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]cyclohexyl] 4-[2,3-difluoro-4-(1-hydroxypropyl)phenyl]-2,3-difluorobenzoate
CID 88893788
2-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]cyclohexyl]acetaldehyde
CID 89203743
2,3-difluoro-4-[4-(4-prop-2-enylcyclohexyl)cyclohexen-1-yl]phenol
CID 89203839
2-[2,3-difluoro-4-[4-[4-[(E)-hept-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]oxirane
CID 89203836
[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2,3-difluorophenyl]cyclohex-3-en-1-yl] 2,3-difluoro-4-propylbenzoate
CID 88967650
4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-2,3-difluorophenol
CID 89203747
[4-[2,3-difluoro-4-(1-hydroxypentyl)phenyl]cyclohexyl] 4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]-2,3-difluorobenzoate
CID 88893831
2-[4-[4-[4-(2,3-difluoro-4-methoxyphenyl)cyclohex-3-en-1-yl]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane
CID 88967719
2-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-2-chloro-3-fluorophenyl]oxirane
CID 89077035
3-chloro-2-fluoro-4-[4-(4-iodocyclohexyl)cyclohexen-1-yl]phenol
CID 163721502
1-(4-cyclohexylcyclohexen-1-yl)-4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorobenzene
CID 67739870
[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

Frequently Asked Questions

What is the IUPAC name of [4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]cyclohexyl] 4-(2,3-difluoro-4-hydroxyphenyl)benzoate?
The IUPAC name of [4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]cyclohexyl] 4-(2,3-difluoro-4-hydroxyphenyl)benzoate (CID 88893789) is [4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]cyclohexyl] 4-(2,3-difluoro-4-hydroxyphenyl)benzoate.
What is the SMILES notation for [4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]cyclohexyl] 4-(2,3-difluoro-4-hydroxyphenyl)benzoate?
The canonical SMILES for [4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]cyclohexyl] 4-(2,3-difluoro-4-hydroxyphenyl)benzoate is O=C(OC1CCC(C2CC=C(c3ccc(C4CO4)c(F)c3F)CC2)CC1)c1ccc(-c2ccc(O)c(F)c2F)cc1.
What is the InChIKey of [4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]cyclohexyl] 4-(2,3-difluoro-4-hydroxyphenyl)benzoate?
The InChIKey is JWRIBHFTUPNWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F4O4/c34-29-24(13-14-26(31(29)36)28-17-40-28)20-3-1-18(2-4-20)19-9-11-23(12-10-19)41-33(39)22-7-5-21(6-8-22)25-15-16-27(38)32(37)30(25)35/h3,5-8,13-16,18-19,23,28,38H,1-2,4,9-12,17H2.
What are the key properties of [4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]cyclohexyl] 4-(2,3-difluoro-4-hydroxyphenyl)benzoate?
[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]cyclohexyl] 4-(2,3-difluoro-4-hydroxyphenyl)benzoate has a molecular weight of 566.59 g/mol, XLogP of 8.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]cyclohexyl] 4-(2,3-difluoro-4-hydroxyphenyl)benzoate is sourced from PubChem (CID 88893789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).