2-[4-[3-chloro-2-fluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]-5-propyloxane

C22H28ClFO2 — CID 89077083

IUPAC2-[4-[3-chloro-2-fluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]-5-propyloxane
SMILESCCCC1CCC(C2CC=C(c3ccc(C4CO4)c(Cl)c3F)CC2)OC1
InChIInChI=1S/C22H28ClFO2/c1-2-3-14-4-11-19(25-12-14)16-7-5-15(6-8-16)17-9-10-18(20-13-26-20)21(23)22(17)24/h5,9-10,14,16,19-20H,2-4,6-8,11-13H2,1H3
InChIKeyPRRPXZONKVUGQD-UHFFFAOYSA-N
MW378.92 g/mol
LogP6.33
Rot. Bonds5

About 2-[4-[3-chloro-2-fluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]-5-propyloxane

2-[4-[3-chloro-2-fluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]-5-propyloxane (PubChem CID 89077083) has the molecular formula C22H28ClFO2 and a molecular weight of 378.92 g/mol. Its IUPAC name is 2-[4-[3-chloro-2-fluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]-5-propyloxane.

Molecular Properties

Compound Name2-[4-[3-chloro-2-fluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]-5-propyloxane
PubChem CID89077083
Molecular FormulaC22H28ClFO2
Molecular Weight378.92 g/mol
Exact Mass378.18
IUPAC Name2-[4-[3-chloro-2-fluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]-5-propyloxane
SMILESCCCC1CCC(C2CC=C(c3ccc(C4CO4)c(Cl)c3F)CC2)OC1
InChIInChI=1S/C22H28ClFO2/c1-2-3-14-4-11-19(25-12-14)16-7-5-15(6-8-16)17-9-10-18(20-13-26-20)21(23)22(17)24/h5,9-10,14,16,19-20H,2-4,6-8,11-13H2,1H3
InChIKeyPRRPXZONKVUGQD-UHFFFAOYSA-N
XLogP6.33
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.92
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-2-chloro-3-fluorophenyl]oxirane
CID 89077035
2-[2,3-difluoro-4-[4-[4-[(E)-hept-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]oxirane
CID 89203836
5-[4-[3-chloro-4-(4-ethylcyclohexyl)-2-fluorophenyl]cyclohex-3-en-1-yl]-2-methyloxane
CID 70842884
2-[4-[4-[2,3-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]-5-propyloxane
CID 155125121
1-butoxy-2-chloro-3-fluoro-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexen-1-yl]benzene
CID 59256978
5-[2-chloro-3-fluoro-4-[4-(5-methyloxan-2-yl)cyclohexen-1-yl]phenyl]-2-ethoxypyridine
CID 59257074
2-chloro-3-fluoro-1-propyl-4-(4-propylcyclohexen-1-yl)benzene
CID 59257313
2-[3-chloro-2-fluoro-4-[4-[[4-(4-propylcyclohexyl)phenoxy]methyl]cyclohexen-1-yl]phenyl]oxirane
CID 89077064
2-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]cyclohexyl]acetaldehyde
CID 89203743
2-[3-chloro-2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]oxirane
CID 89021617
5-[2-chloro-3-fluoro-4-(oxiran-2-yl)phenyl]-2-(4-propylcyclohexen-1-yl)pyridine
CID 89077030
1-ethenyl-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]benzene
CID 22465782

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-chloro-2-fluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]-5-propyloxane?
The IUPAC name of 2-[4-[3-chloro-2-fluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]-5-propyloxane (CID 89077083) is 2-[4-[3-chloro-2-fluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]-5-propyloxane.
What is the SMILES notation for 2-[4-[3-chloro-2-fluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]-5-propyloxane?
The canonical SMILES for 2-[4-[3-chloro-2-fluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]-5-propyloxane is CCCC1CCC(C2CC=C(c3ccc(C4CO4)c(Cl)c3F)CC2)OC1.
What is the InChIKey of 2-[4-[3-chloro-2-fluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]-5-propyloxane?
The InChIKey is PRRPXZONKVUGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClFO2/c1-2-3-14-4-11-19(25-12-14)16-7-5-15(6-8-16)17-9-10-18(20-13-26-20)21(23)22(17)24/h5,9-10,14,16,19-20H,2-4,6-8,11-13H2,1H3.
What are the key properties of 2-[4-[3-chloro-2-fluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]-5-propyloxane?
2-[4-[3-chloro-2-fluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]-5-propyloxane has a molecular weight of 378.92 g/mol, XLogP of 6.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-chloro-2-fluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]-5-propyloxane is sourced from PubChem (CID 89077083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).