2-[3-chloro-2-fluoro-4-[4-[[4-(4-propylcyclohexyl)phenoxy]methyl]cyclohexen-1-yl]phenyl]oxirane

C30H36ClFO2 — CID 89077064

IUPAC2-[3-chloro-2-fluoro-4-[4-[[4-(4-propylcyclohexyl)phenoxy]methyl]cyclohexen-1-yl]phenyl]oxirane
SMILESCCCC1CCC(c2ccc(OCC3CC=C(c4ccc(C5CO5)c(F)c4Cl)CC3)cc2)CC1
InChIInChI=1S/C30H36ClFO2/c1-2-3-20-4-8-22(9-5-20)23-12-14-25(15-13-23)33-18-21-6-10-24(11-7-21)26-16-17-27(28-19-34-28)30(32)29(26)31/h10,12-17,20-22,28H,2-9,11,18-19H2,1H3
InChIKeyZAEIVJZXCRAZFG-UHFFFAOYSA-N
MW483.07 g/mol
LogP8.89
Rot. Bonds8

About 2-[3-chloro-2-fluoro-4-[4-[[4-(4-propylcyclohexyl)phenoxy]methyl]cyclohexen-1-yl]phenyl]oxirane

2-[3-chloro-2-fluoro-4-[4-[[4-(4-propylcyclohexyl)phenoxy]methyl]cyclohexen-1-yl]phenyl]oxirane (PubChem CID 89077064) has the molecular formula C30H36ClFO2 and a molecular weight of 483.07 g/mol. Its IUPAC name is 2-[3-chloro-2-fluoro-4-[4-[[4-(4-propylcyclohexyl)phenoxy]methyl]cyclohexen-1-yl]phenyl]oxirane.

Molecular Properties

Compound Name2-[3-chloro-2-fluoro-4-[4-[[4-(4-propylcyclohexyl)phenoxy]methyl]cyclohexen-1-yl]phenyl]oxirane
PubChem CID89077064
Molecular FormulaC30H36ClFO2
Molecular Weight483.07 g/mol
Exact Mass482.24
IUPAC Name2-[3-chloro-2-fluoro-4-[4-[[4-(4-propylcyclohexyl)phenoxy]methyl]cyclohexen-1-yl]phenyl]oxirane
SMILESCCCC1CCC(c2ccc(OCC3CC=C(c4ccc(C5CO5)c(F)c4Cl)CC3)cc2)CC1
InChIInChI=1S/C30H36ClFO2/c1-2-3-20-4-8-22(9-5-20)23-12-14-25(15-13-23)33-18-21-6-10-24(11-7-21)26-16-17-27(28-19-34-28)30(32)29(26)31/h10,12-17,20-22,28H,2-9,11,18-19H2,1H3
InChIKeyZAEIVJZXCRAZFG-UHFFFAOYSA-N
XLogP8.89
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.07
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[3-chloro-2-fluoro-4-[4-[[4-(4-propylcyclohexyl)phenoxy]methyl]cyclohexen-1-yl]phenyl]oxirane with MolForge

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Related Compounds

5-[2-chloro-3-fluoro-4-(oxiran-2-yl)phenyl]-2-(4-propylcyclohexen-1-yl)pyridine
CID 89077030
2-[3-chloro-2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]oxirane
CID 89021617
2-[4-[4-[[4-(2,3-difluoro-4-propylphenyl)cyclohex-3-en-1-yl]methoxy]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane
CID 88857341
2-[4-[4-[2-[4-(4-ethylcyclohexen-1-yl)-2,3-difluorophenyl]ethyl]cyclohexyl]-2-fluorophenyl]oxirane
CID 88963853
2-[4-[3-chloro-2-fluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]-5-propyloxane
CID 89077083
2-[3-chloro-2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]oxirane
CID 89145667
1-[4-[4-[2-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2,3-difluorophenyl]cyclohexyl]ethyl]cyclohexen-1-yl]-2,3-difluorophenyl]butan-1-ol
CID 88893864
2-[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]-2,3-difluorophenyl]-5-propyloxane
CID 58535326
2-[4-[4-[[2,3-difluoro-4-(4-propylcyclohexyl)phenoxy]methyl]cyclohexyl]-2-fluorophenyl]oxirane
CID 89124555
2-chloro-1-ethoxy-3-fluoro-4-[4-(4-propylcyclohexen-1-yl)phenyl]benzene
CID 59257225
3-chloro-1-ethoxy-4-(4-ethylcyclohexen-1-yl)-2-fluorobenzene
CID 59257307
2-[2,3-difluoro-4-[4-[4-[(E)-hept-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]oxirane
CID 89203836

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-2-fluoro-4-[4-[[4-(4-propylcyclohexyl)phenoxy]methyl]cyclohexen-1-yl]phenyl]oxirane?
The IUPAC name of 2-[3-chloro-2-fluoro-4-[4-[[4-(4-propylcyclohexyl)phenoxy]methyl]cyclohexen-1-yl]phenyl]oxirane (CID 89077064) is 2-[3-chloro-2-fluoro-4-[4-[[4-(4-propylcyclohexyl)phenoxy]methyl]cyclohexen-1-yl]phenyl]oxirane.
What is the SMILES notation for 2-[3-chloro-2-fluoro-4-[4-[[4-(4-propylcyclohexyl)phenoxy]methyl]cyclohexen-1-yl]phenyl]oxirane?
The canonical SMILES for 2-[3-chloro-2-fluoro-4-[4-[[4-(4-propylcyclohexyl)phenoxy]methyl]cyclohexen-1-yl]phenyl]oxirane is CCCC1CCC(c2ccc(OCC3CC=C(c4ccc(C5CO5)c(F)c4Cl)CC3)cc2)CC1.
What is the InChIKey of 2-[3-chloro-2-fluoro-4-[4-[[4-(4-propylcyclohexyl)phenoxy]methyl]cyclohexen-1-yl]phenyl]oxirane?
The InChIKey is ZAEIVJZXCRAZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClFO2/c1-2-3-20-4-8-22(9-5-20)23-12-14-25(15-13-23)33-18-21-6-10-24(11-7-21)26-16-17-27(28-19-34-28)30(32)29(26)31/h10,12-17,20-22,28H,2-9,11,18-19H2,1H3.
What are the key properties of 2-[3-chloro-2-fluoro-4-[4-[[4-(4-propylcyclohexyl)phenoxy]methyl]cyclohexen-1-yl]phenyl]oxirane?
2-[3-chloro-2-fluoro-4-[4-[[4-(4-propylcyclohexyl)phenoxy]methyl]cyclohexen-1-yl]phenyl]oxirane has a molecular weight of 483.07 g/mol, XLogP of 8.89, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-2-fluoro-4-[4-[[4-(4-propylcyclohexyl)phenoxy]methyl]cyclohexen-1-yl]phenyl]oxirane is sourced from PubChem (CID 89077064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).