2-[3-chloro-2-fluoro-4-[4-(4-propylphenyl)phenyl]phenyl]oxirane

C23H20ClFO — CID 89145644

IUPAC2-[3-chloro-2-fluoro-4-[4-(4-propylphenyl)phenyl]phenyl]oxirane
SMILESCCCc1ccc(-c2ccc(-c3ccc(C4CO4)c(F)c3Cl)cc2)cc1
InChIInChI=1S/C23H20ClFO/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)23(25)22(19)24/h4-13,21H,2-3,14H2,1H3
InChIKeyXICQVPGMTOXBPV-UHFFFAOYSA-N
MW366.86 g/mol
LogP6.84
Rot. Bonds5

About 2-[3-chloro-2-fluoro-4-[4-(4-propylphenyl)phenyl]phenyl]oxirane

2-[3-chloro-2-fluoro-4-[4-(4-propylphenyl)phenyl]phenyl]oxirane (PubChem CID 89145644) has the molecular formula C23H20ClFO and a molecular weight of 366.86 g/mol. Its IUPAC name is 2-[3-chloro-2-fluoro-4-[4-(4-propylphenyl)phenyl]phenyl]oxirane.

Molecular Properties

Compound Name2-[3-chloro-2-fluoro-4-[4-(4-propylphenyl)phenyl]phenyl]oxirane
PubChem CID89145644
Molecular FormulaC23H20ClFO
Molecular Weight366.86 g/mol
Exact Mass366.12
IUPAC Name2-[3-chloro-2-fluoro-4-[4-(4-propylphenyl)phenyl]phenyl]oxirane
SMILESCCCc1ccc(-c2ccc(-c3ccc(C4CO4)c(F)c3Cl)cc2)cc1
InChIInChI=1S/C23H20ClFO/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)23(25)22(19)24/h4-13,21H,2-3,14H2,1H3
InChIKeyXICQVPGMTOXBPV-UHFFFAOYSA-N
XLogP6.84
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.86
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[3-chloro-2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]oxirane
CID 89145667
5-but-3-enyl-2-[4-[2,3-difluoro-4-(4-propylphenyl)phenyl]-2,3-difluorophenyl]oxane
CID 58535609
2-[4-[2,3-difluoro-4-(4-propylphenyl)phenyl]-2,3-difluorophenyl]-5-[(E)-prop-1-enyl]oxane
CID 58535468
2-[4-[4-[2-(4-ethyl-3-fluorophenyl)ethyl]phenyl]-2,3-difluorophenyl]oxirane
CID 89140003
2-[2,3-difluoro-4-[4-[(2-fluoro-4-propylphenyl)methoxy]phenyl]phenyl]oxirane
CID 88977870
2-fluoro-6-[4-[3-fluoro-4-(oxiran-2-yl)-2-(trifluoromethyl)phenyl]butyl]-3-(4-propylphenyl)pyridine
CID 89009278
[2,3-difluoro-4-(4-propylphenyl)phenyl] 4-[3-fluoro-4-(oxiran-2-yl)phenyl]benzoate
CID 88953481
2-[4-[2,3-difluoro-4-(4-propylphenyl)phenyl]phenyl]-5-ethyloxane
CID 118909760
2-chloro-3-fluoro-1-[4-[2-(4-methylcyclohexen-1-yl)ethyl]phenyl]-4-propylbenzene
CID 59257309
2,3-dichloro-1-(4-propylphenyl)-4-[2-(3,4,5-trifluorophenyl)ethyl]benzene
CID 118858550
2-[4-[4-[2-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]ethyl]phenyl]-2,3-difluorophenyl]oxirane
CID 88963675
1-[4-[(E)-but-1-enyl]cyclohexen-1-yl]-3-chloro-2-fluoro-4-[4-(4-propylphenyl)phenyl]benzene
CID 59257436

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-2-fluoro-4-[4-(4-propylphenyl)phenyl]phenyl]oxirane?
The IUPAC name of 2-[3-chloro-2-fluoro-4-[4-(4-propylphenyl)phenyl]phenyl]oxirane (CID 89145644) is 2-[3-chloro-2-fluoro-4-[4-(4-propylphenyl)phenyl]phenyl]oxirane.
What is the SMILES notation for 2-[3-chloro-2-fluoro-4-[4-(4-propylphenyl)phenyl]phenyl]oxirane?
The canonical SMILES for 2-[3-chloro-2-fluoro-4-[4-(4-propylphenyl)phenyl]phenyl]oxirane is CCCc1ccc(-c2ccc(-c3ccc(C4CO4)c(F)c3Cl)cc2)cc1.
What is the InChIKey of 2-[3-chloro-2-fluoro-4-[4-(4-propylphenyl)phenyl]phenyl]oxirane?
The InChIKey is XICQVPGMTOXBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFO/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)23(25)22(19)24/h4-13,21H,2-3,14H2,1H3.
What are the key properties of 2-[3-chloro-2-fluoro-4-[4-(4-propylphenyl)phenyl]phenyl]oxirane?
2-[3-chloro-2-fluoro-4-[4-(4-propylphenyl)phenyl]phenyl]oxirane has a molecular weight of 366.86 g/mol, XLogP of 6.84, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-2-fluoro-4-[4-(4-propylphenyl)phenyl]phenyl]oxirane is sourced from PubChem (CID 89145644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).