2-[[2-bromo-4-(4-chlorophenyl)phenoxy]methyl]oxirane

C15H12BrClO2 — CID 21396205

IUPAC2-[[2-bromo-4-(4-chlorophenyl)phenoxy]methyl]oxirane
SMILESClc1ccc(-c2ccc(OCC3CO3)c(Br)c2)cc1
InChIInChI=1S/C15H12BrClO2/c16-14-7-11(10-1-4-12(17)5-2-10)3-6-15(14)19-9-13-8-18-13/h1-7,13H,8-9H2
InChIKeyWPPVKUXHQSVVOA-UHFFFAOYSA-N
MW339.62 g/mol
LogP4.55
Rot. Bonds4

About 2-[[2-bromo-4-(4-chlorophenyl)phenoxy]methyl]oxirane

2-[[2-bromo-4-(4-chlorophenyl)phenoxy]methyl]oxirane (PubChem CID 21396205) has the molecular formula C15H12BrClO2 and a molecular weight of 339.62 g/mol. Its IUPAC name is 2-[[2-bromo-4-(4-chlorophenyl)phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[2-bromo-4-(4-chlorophenyl)phenoxy]methyl]oxirane
PubChem CID21396205
Molecular FormulaC15H12BrClO2
Molecular Weight339.62 g/mol
Exact Mass337.97
IUPAC Name2-[[2-bromo-4-(4-chlorophenyl)phenoxy]methyl]oxirane
SMILESClc1ccc(-c2ccc(OCC3CO3)c(Br)c2)cc1
InChIInChI=1S/C15H12BrClO2/c16-14-7-11(10-1-4-12(17)5-2-10)3-6-15(14)19-9-13-8-18-13/h1-7,13H,8-9H2
InChIKeyWPPVKUXHQSVVOA-UHFFFAOYSA-N
XLogP4.55
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.62
LogP ≤ 54.55
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

3-bromo-4-(oxiran-2-ylmethoxy)benzonitrile
CID 174906920
(2S)-2-[(4-bromo-2-fluorophenoxy)methyl]oxirane
CID 87657990
5-chloro-2-[[(2R)-oxiran-2-yl]methoxy]benzaldehyde
CID 10703784
4-chloro-2-[[(2R)-oxiran-2-yl]methoxy]benzonitrile
CID 10774786
3-chloro-4-[[(2R)-oxiran-2-yl]methoxy]benzonitrile
CID 130564095
2-[[2,6-dimethyl-4-[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]phenoxy]methyl]oxirane
CID 142851433
N-[[5-[(2-bromo-4-chlorophenoxy)methyl]oxolan-2-yl]methyl]cyclopropanamine
CID 62460153
(2S)-2-[(2-bromo-5-methylphenoxy)methyl]oxirane
CID 142614118
4-chloro-2-(oxiran-2-ylmethoxy)benzaldehyde
CID 175222073
2-[(4,5-dichloro-2-methoxyphenoxy)methyl]oxirane
CID 58044663
3-[(2-bromo-4-chlorophenoxy)methyl]azetidine
CID 24902414
(4-chlorophenyl)-[5-[2-[3-[(4-chlorophenyl)diazenyl]-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-2-(oxiran-2-ylmethoxy)phenyl]diazene
CID 101252366

Frequently Asked Questions

What is the IUPAC name of 2-[[2-bromo-4-(4-chlorophenyl)phenoxy]methyl]oxirane?
The IUPAC name of 2-[[2-bromo-4-(4-chlorophenyl)phenoxy]methyl]oxirane (CID 21396205) is 2-[[2-bromo-4-(4-chlorophenyl)phenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[2-bromo-4-(4-chlorophenyl)phenoxy]methyl]oxirane?
The canonical SMILES for 2-[[2-bromo-4-(4-chlorophenyl)phenoxy]methyl]oxirane is Clc1ccc(-c2ccc(OCC3CO3)c(Br)c2)cc1.
What is the InChIKey of 2-[[2-bromo-4-(4-chlorophenyl)phenoxy]methyl]oxirane?
The InChIKey is WPPVKUXHQSVVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClO2/c16-14-7-11(10-1-4-12(17)5-2-10)3-6-15(14)19-9-13-8-18-13/h1-7,13H,8-9H2.
What are the key properties of 2-[[2-bromo-4-(4-chlorophenyl)phenoxy]methyl]oxirane?
2-[[2-bromo-4-(4-chlorophenyl)phenoxy]methyl]oxirane has a molecular weight of 339.62 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-bromo-4-(4-chlorophenyl)phenoxy]methyl]oxirane is sourced from PubChem (CID 21396205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).