2-[2-chloro-4-[4-(4-ethenylcyclohexen-1-yl)phenyl]-3-fluorophenyl]oxirane

C22H20ClFO — CID 89077070

IUPAC2-[2-chloro-4-[4-(4-ethenylcyclohexen-1-yl)phenyl]-3-fluorophenyl]oxirane
SMILESC=CC1CC=C(c2ccc(-c3ccc(C4CO4)c(Cl)c3F)cc2)CC1
InChIInChI=1S/C22H20ClFO/c1-2-14-3-5-15(6-4-14)16-7-9-17(10-8-16)18-11-12-19(20-13-25-20)21(23)22(18)24/h2,5,7-12,14,20H,1,3-4,6,13H2
InChIKeyGEYUMUJKLJVYMP-UHFFFAOYSA-N
MW354.85 g/mol
LogP6.59
Rot. Bonds4

About 2-[2-chloro-4-[4-(4-ethenylcyclohexen-1-yl)phenyl]-3-fluorophenyl]oxirane

2-[2-chloro-4-[4-(4-ethenylcyclohexen-1-yl)phenyl]-3-fluorophenyl]oxirane (PubChem CID 89077070) has the molecular formula C22H20ClFO and a molecular weight of 354.85 g/mol. Its IUPAC name is 2-[2-chloro-4-[4-(4-ethenylcyclohexen-1-yl)phenyl]-3-fluorophenyl]oxirane.

Molecular Properties

Compound Name2-[2-chloro-4-[4-(4-ethenylcyclohexen-1-yl)phenyl]-3-fluorophenyl]oxirane
PubChem CID89077070
Molecular FormulaC22H20ClFO
Molecular Weight354.85 g/mol
Exact Mass354.12
IUPAC Name2-[2-chloro-4-[4-(4-ethenylcyclohexen-1-yl)phenyl]-3-fluorophenyl]oxirane
SMILESC=CC1CC=C(c2ccc(-c3ccc(C4CO4)c(Cl)c3F)cc2)CC1
InChIInChI=1S/C22H20ClFO/c1-2-14-3-5-15(6-4-14)16-7-9-17(10-8-16)18-11-12-19(20-13-25-20)21(23)22(18)24/h2,5,7-12,14,20H,1,3-4,6,13H2
InChIKeyGEYUMUJKLJVYMP-UHFFFAOYSA-N
XLogP6.59
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.85
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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
1-[4-(4-ethenylcyclohexen-1-yl)phenyl]-2,4-difluoro-3-(trifluoromethoxy)benzene
CID 170360093
2-[4-[4-[4-(4-but-3-enylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluorophenyl]oxirane
CID 88571641
1-[4-(2-chloro-4-ethoxy-3-fluorophenyl)phenyl]-4-(4-ethenylcyclohexen-1-yl)-2,3-difluorobenzene
CID 59257281
2-[2-chloro-3-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]phenyl]oxirane
CID 89046706
2-[4-[4-[2-[4-(4-ethenylcyclohexen-1-yl)-2,3-difluorophenyl]ethyl]phenyl]-3-fluorophenyl]oxirane
CID 88953422
1-decyl-4-[4-[4-(4-ethenylcyclohexen-1-yl)-2,3-difluorophenyl]phenyl]-2,3-difluorobenzene
CID 67731943
2-[4-[3-chloro-2-fluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]-5-propyloxane
CID 89077083
1-butoxy-4-[4-[4-(4-ethenylcyclohexen-1-yl)-2-fluorophenyl]phenyl]-2,3-difluorobenzene
CID 67731204
1-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]-3-chloro-4-ethyl-2-fluorobenzene
CID 59257319
2-[4-[4-[[4-(4-ethenylcyclohexyl)-2,3-difluorophenoxy]methyl]phenyl]-2,3-difluorophenyl]oxirane
CID 88963935
5-ethenyl-2-[4-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]oxane
CID 58535777

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[4-(4-ethenylcyclohexen-1-yl)phenyl]-3-fluorophenyl]oxirane?
The IUPAC name of 2-[2-chloro-4-[4-(4-ethenylcyclohexen-1-yl)phenyl]-3-fluorophenyl]oxirane (CID 89077070) is 2-[2-chloro-4-[4-(4-ethenylcyclohexen-1-yl)phenyl]-3-fluorophenyl]oxirane.
What is the SMILES notation for 2-[2-chloro-4-[4-(4-ethenylcyclohexen-1-yl)phenyl]-3-fluorophenyl]oxirane?
The canonical SMILES for 2-[2-chloro-4-[4-(4-ethenylcyclohexen-1-yl)phenyl]-3-fluorophenyl]oxirane is C=CC1CC=C(c2ccc(-c3ccc(C4CO4)c(Cl)c3F)cc2)CC1.
What is the InChIKey of 2-[2-chloro-4-[4-(4-ethenylcyclohexen-1-yl)phenyl]-3-fluorophenyl]oxirane?
The InChIKey is GEYUMUJKLJVYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFO/c1-2-14-3-5-15(6-4-14)16-7-9-17(10-8-16)18-11-12-19(20-13-25-20)21(23)22(18)24/h2,5,7-12,14,20H,1,3-4,6,13H2.
What are the key properties of 2-[2-chloro-4-[4-(4-ethenylcyclohexen-1-yl)phenyl]-3-fluorophenyl]oxirane?
2-[2-chloro-4-[4-(4-ethenylcyclohexen-1-yl)phenyl]-3-fluorophenyl]oxirane has a molecular weight of 354.85 g/mol, XLogP of 6.59, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[4-(4-ethenylcyclohexen-1-yl)phenyl]-3-fluorophenyl]oxirane is sourced from PubChem (CID 89077070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).