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

C29H23F5O4 — CID 88967718

IUPAC[2,3-difluoro-4-(1-hydroxyethyl)phenyl] 4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2-fluorophenyl]cyclohex-3-ene-1-carboxylate
SMILESCC(O)c1ccc(OC(=O)C2CC=C(c3ccc(-c4ccc(C5CO5)c(F)c4F)cc3F)CC2)c(F)c1F
InChIInChI=1S/C29H23F5O4/c1-14(35)18-10-11-23(28(34)25(18)31)38-29(36)16-4-2-15(3-5-16)19-7-6-17(12-22(19)30)20-8-9-21(24-13-37-24)27(33)26(20)32/h2,6-12,14,16,24,35H,3-5,13H2,1H3
InChIKeyQETCIQVXVKQXKI-UHFFFAOYSA-N
MW530.49 g/mol
LogP6.96
Rot. Bonds6

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

[2,3-difluoro-4-(1-hydroxyethyl)phenyl] 4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2-fluorophenyl]cyclohex-3-ene-1-carboxylate (PubChem CID 88967718) has the molecular formula C29H23F5O4 and a molecular weight of 530.49 g/mol. Its IUPAC name is [2,3-difluoro-4-(1-hydroxyethyl)phenyl] 4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2-fluorophenyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name[2,3-difluoro-4-(1-hydroxyethyl)phenyl] 4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2-fluorophenyl]cyclohex-3-ene-1-carboxylate
PubChem CID88967718
Molecular FormulaC29H23F5O4
Molecular Weight530.49 g/mol
Exact Mass530.15
IUPAC Name[2,3-difluoro-4-(1-hydroxyethyl)phenyl] 4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2-fluorophenyl]cyclohex-3-ene-1-carboxylate
SMILESCC(O)c1ccc(OC(=O)C2CC=C(c3ccc(-c4ccc(C5CO5)c(F)c4F)cc3F)CC2)c(F)c1F
InChIInChI=1S/C29H23F5O4/c1-14(35)18-10-11-23(28(34)25(18)31)38-29(36)16-4-2-15(3-5-16)19-7-6-17(12-22(19)30)20-8-9-21(24-13-37-24)27(33)26(20)32/h2,6-12,14,16,24,35H,3-5,13H2,1H3
InChIKeyQETCIQVXVKQXKI-UHFFFAOYSA-N
XLogP6.96
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.49
LogP ≤ 56.96
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-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]-2,3-difluorophenyl]ethanol
CID 88967531
1-[4-[4-[[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2-fluorophenyl]methoxy]cyclohexyl]-2,3-difluorophenyl]ethanol
CID 88967683
[2,3-difluoro-4-[4-(1-hydroxyethyl)phenyl]phenyl] 4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate
CID 89124855
(4-ethoxy-2,3-difluorophenyl) 4-[4-[2,3-difluoro-4-(1-hydroxyethyl)phenyl]cyclohex-3-en-1-yl]-2,3-difluorobenzoate
CID 88857198
[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2,3-difluorophenyl] 5-fluorooxane-2-carboxylate
CID 89046000
1-[4-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]-2,3-difluorophenyl]hexan-1-ol
CID 88857796
2-[4-[4-[4-(4-but-3-enylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluorophenyl]oxirane
CID 88571641
2-[4-[4-[4-(2,3-difluoro-4-methoxyphenyl)cyclohex-3-en-1-yl]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane
CID 88967719
[4-[2,3-difluoro-4-(1-hydroxypropyl)phenyl]-2,3-difluorophenyl] 4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]cyclohexane-1-carboxylate
CID 88893882
[4-(4-ethylphenyl)-2,3-difluorophenyl] 4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate
CID 88963655
[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
1-[4-[4-[[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]cyclohexen-1-yl]-2,3-difluorophenyl]ethanol
CID 88857230

Frequently Asked Questions

What is the IUPAC name of [2,3-difluoro-4-(1-hydroxyethyl)phenyl] 4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2-fluorophenyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of [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) is [2,3-difluoro-4-(1-hydroxyethyl)phenyl] 4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2-fluorophenyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for [2,3-difluoro-4-(1-hydroxyethyl)phenyl] 4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2-fluorophenyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for [2,3-difluoro-4-(1-hydroxyethyl)phenyl] 4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2-fluorophenyl]cyclohex-3-ene-1-carboxylate is CC(O)c1ccc(OC(=O)C2CC=C(c3ccc(-c4ccc(C5CO5)c(F)c4F)cc3F)CC2)c(F)c1F.
What is the InChIKey of [2,3-difluoro-4-(1-hydroxyethyl)phenyl] 4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2-fluorophenyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is QETCIQVXVKQXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F5O4/c1-14(35)18-10-11-23(28(34)25(18)31)38-29(36)16-4-2-15(3-5-16)19-7-6-17(12-22(19)30)20-8-9-21(24-13-37-24)27(33)26(20)32/h2,6-12,14,16,24,35H,3-5,13H2,1H3.
What are the key properties of [2,3-difluoro-4-(1-hydroxyethyl)phenyl] 4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2-fluorophenyl]cyclohex-3-ene-1-carboxylate?
[2,3-difluoro-4-(1-hydroxyethyl)phenyl] 4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2-fluorophenyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 530.49 g/mol, XLogP of 6.96, 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-(1-hydroxyethyl)phenyl] 4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2-fluorophenyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 88967718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).