2-[2-chloro-3-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]phenyl]oxirane

C23H24ClFO — CID 89046706

IUPAC2-[2-chloro-3-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]phenyl]oxirane
SMILESC/C=C/C1CCC(c2ccc(-c3ccc(C4CO4)c(Cl)c3F)cc2)CC1
InChIInChI=1S/C23H24ClFO/c1-2-3-15-4-6-16(7-5-15)17-8-10-18(11-9-17)19-12-13-20(21-14-26-21)22(24)23(19)25/h2-3,8-13,15-16,21H,4-7,14H2,1H3/b3-2+
InChIKeyFJRVVMUOGKWPOH-NSCUHMNNSA-N
MW370.90 g/mol
LogP7.07
Rot. Bonds4

About 2-[2-chloro-3-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]phenyl]oxirane

2-[2-chloro-3-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]phenyl]oxirane (PubChem CID 89046706) has the molecular formula C23H24ClFO and a molecular weight of 370.90 g/mol. Its IUPAC name is 2-[2-chloro-3-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]phenyl]oxirane.

Molecular Properties

Compound Name2-[2-chloro-3-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]phenyl]oxirane
PubChem CID89046706
Molecular FormulaC23H24ClFO
Molecular Weight370.90 g/mol
Exact Mass370.15
IUPAC Name2-[2-chloro-3-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]phenyl]oxirane
SMILESC/C=C/C1CCC(c2ccc(-c3ccc(C4CO4)c(Cl)c3F)cc2)CC1
InChIInChI=1S/C23H24ClFO/c1-2-3-15-4-6-16(7-5-15)17-8-10-18(11-9-17)19-12-13-20(21-14-26-21)22(24)23(19)25/h2-3,8-13,15-16,21H,4-7,14H2,1H3/b3-2+
InChIKeyFJRVVMUOGKWPOH-NSCUHMNNSA-N
XLogP7.07
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.90
LogP ≤ 57.07
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-[2-chloro-3-fluoro-4-[4-[4-(3-methoxypropyl)cyclohexyl]phenyl]phenyl]oxirane
CID 89046701
2-[3-chloro-2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]oxirane
CID 89145667
2-[4-[4-[4-[(E)-4-(4-ethylphenyl)but-1-enyl]cyclohexyl]phenyl]-2,3-difluorophenyl]oxirane
CID 88861166
2-chloro-1-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]benzene
CID 19095005
2-[2-chloro-4-[4-(4-ethenylcyclohexen-1-yl)phenyl]-3-fluorophenyl]oxirane
CID 89077070
2,3-difluoro-1-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]-4-[2-(3,4,5-trifluorophenyl)ethyl]benzene
CID 118858785
2-[4-[2,3-difluoro-4-(4-propylphenyl)phenyl]-2,3-difluorophenyl]-5-[(E)-prop-1-enyl]oxane
CID 58535468
1,2,3-trifluoro-5-[2-fluoro-4-(4-prop-1-enylcyclohexyl)phenyl]benzene
CID 54486923
2-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenyl]-5-[(E)-prop-1-enyl]oxane
CID 67732287
3-chloro-2-fluoro-1-methyl-4-[4-[2-(4-prop-1-enylcyclohexyl)ethyl]cyclohexyl]benzene
CID 76607008
3-chloro-2-fluoro-1-methyl-4-(4-methylcyclohexyl)benzene;bis(2,3-difluoro-1-methyl-4-[4-(4-methylcyclohexyl)phenyl]benzene);molecular hydrogen
CID 158037623
2-[4-[4-(4-decyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-5-[(E)-prop-1-enyl]oxane
CID 67732851

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-3-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]phenyl]oxirane?
The IUPAC name of 2-[2-chloro-3-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]phenyl]oxirane (CID 89046706) is 2-[2-chloro-3-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]phenyl]oxirane.
What is the SMILES notation for 2-[2-chloro-3-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]phenyl]oxirane?
The canonical SMILES for 2-[2-chloro-3-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]phenyl]oxirane is C/C=C/C1CCC(c2ccc(-c3ccc(C4CO4)c(Cl)c3F)cc2)CC1.
What is the InChIKey of 2-[2-chloro-3-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]phenyl]oxirane?
The InChIKey is FJRVVMUOGKWPOH-NSCUHMNNSA-N. The full InChI is InChI=1S/C23H24ClFO/c1-2-3-15-4-6-16(7-5-15)17-8-10-18(11-9-17)19-12-13-20(21-14-26-21)22(24)23(19)25/h2-3,8-13,15-16,21H,4-7,14H2,1H3/b3-2+.
What are the key properties of 2-[2-chloro-3-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]phenyl]oxirane?
2-[2-chloro-3-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]phenyl]oxirane has a molecular weight of 370.90 g/mol, XLogP of 7.07, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-3-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]phenyl]oxirane is sourced from PubChem (CID 89046706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).