2-[[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]-3,5-dimethyl-3H-1,2-oxazole

C15H15Cl4NO3 — CID 139724918

IUPAC2-[[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]-3,5-dimethyl-3H-1,2-oxazole
SMILESCC1=CC(C)N(COc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)O1
InChIInChI=1S/C15H15Cl4NO3/c1-9-5-10(2)23-20(9)8-22-15-12(16)6-11(7-13(15)17)21-4-3-14(18)19/h3,5-7,9H,4,8H2,1-2H3
InChIKeyIZHWCKHXFLVURB-UHFFFAOYSA-N
MW399.10 g/mol
LogP5.57
Rot. Bonds6

About 2-[[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]-3,5-dimethyl-3H-1,2-oxazole

2-[[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]-3,5-dimethyl-3H-1,2-oxazole (PubChem CID 139724918) has the molecular formula C15H15Cl4NO3 and a molecular weight of 399.10 g/mol. Its IUPAC name is 2-[[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]-3,5-dimethyl-3H-1,2-oxazole.

Molecular Properties

Compound Name2-[[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]-3,5-dimethyl-3H-1,2-oxazole
PubChem CID139724918
Molecular FormulaC15H15Cl4NO3
Molecular Weight399.10 g/mol
Exact Mass396.98
IUPAC Name2-[[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]-3,5-dimethyl-3H-1,2-oxazole
SMILESCC1=CC(C)N(COc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)O1
InChIInChI=1S/C15H15Cl4NO3/c1-9-5-10(2)23-20(9)8-22-15-12(16)6-11(7-13(15)17)21-4-3-14(18)19/h3,5-7,9H,4,8H2,1-2H3
InChIKeyIZHWCKHXFLVURB-UHFFFAOYSA-N
XLogP5.57
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.10
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]-3,5-dimethyl-3H-1,2-oxazole with MolForge

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Related Compounds

1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-methoxybenzene
CID 18725396
1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-phenylmethoxybenzene
CID 54079745
1,3-dichloro-2-[(2-chlorophenyl)methoxy]-5-(3,3-dichloroprop-2-enoxy)benzene
CID 54133005
2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenol
CID 11346738
5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentan-1-amine
CID 22006786
1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-(3-phenoxypropoxy)benzene
CID 54077529
1,3-dichloro-2-[3-(4-chlorophenoxy)propoxy]-5-(3,3-dichloroprop-2-enoxy)benzene
CID 54295507
methyl N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butyl]carbamate
CID 19356488
4-[[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]benzaldehyde
CID 18429639
O-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butyl]hydroxylamine
CID 18429754
(E)-1-[5-[[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]thiophen-2-yl]-N-[(2-methylpropan-2-yl)oxy]methanimine
CID 18430260
N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]propan-2-imine
CID 18429919

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]-3,5-dimethyl-3H-1,2-oxazole?
The IUPAC name of 2-[[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]-3,5-dimethyl-3H-1,2-oxazole (CID 139724918) is 2-[[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]-3,5-dimethyl-3H-1,2-oxazole.
What is the SMILES notation for 2-[[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]-3,5-dimethyl-3H-1,2-oxazole?
The canonical SMILES for 2-[[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]-3,5-dimethyl-3H-1,2-oxazole is CC1=CC(C)N(COc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)O1.
What is the InChIKey of 2-[[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]-3,5-dimethyl-3H-1,2-oxazole?
The InChIKey is IZHWCKHXFLVURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl4NO3/c1-9-5-10(2)23-20(9)8-22-15-12(16)6-11(7-13(15)17)21-4-3-14(18)19/h3,5-7,9H,4,8H2,1-2H3.
What are the key properties of 2-[[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]-3,5-dimethyl-3H-1,2-oxazole?
2-[[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]-3,5-dimethyl-3H-1,2-oxazole has a molecular weight of 399.10 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]-3,5-dimethyl-3H-1,2-oxazole is sourced from PubChem (CID 139724918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).