1-chloro-4-[4-(4-chloro-3-methylphenoxy)but-2-enoxy]-2-methylbenzene

C18H18Cl2O2 — CID 3397879

IUPAC1-chloro-4-[4-(4-chloro-3-methylphenoxy)but-2-enoxy]-2-methylbenzene
SMILESCc1cc(OCC=CCOc2ccc(Cl)c(C)c2)ccc1Cl
InChIInChI=1S/C18H18Cl2O2/c1-13-11-15(5-7-17(13)19)21-9-3-4-10-22-16-6-8-18(20)14(2)12-16/h3-8,11-12H,9-10H2,1-2H3
InChIKeyUBXGANKZWOPRDF-UHFFFAOYSA-N
MW337.25 g/mol
LogP5.62
Rot. Bonds6

About 1-chloro-4-[4-(4-chloro-3-methylphenoxy)but-2-enoxy]-2-methylbenzene

1-chloro-4-[4-(4-chloro-3-methylphenoxy)but-2-enoxy]-2-methylbenzene (PubChem CID 3397879) has the molecular formula C18H18Cl2O2 and a molecular weight of 337.25 g/mol. Its IUPAC name is 1-chloro-4-[4-(4-chloro-3-methylphenoxy)but-2-enoxy]-2-methylbenzene.

Molecular Properties

Compound Name1-chloro-4-[4-(4-chloro-3-methylphenoxy)but-2-enoxy]-2-methylbenzene
PubChem CID3397879
Molecular FormulaC18H18Cl2O2
Molecular Weight337.25 g/mol
Exact Mass336.07
IUPAC Name1-chloro-4-[4-(4-chloro-3-methylphenoxy)but-2-enoxy]-2-methylbenzene
SMILESCc1cc(OCC=CCOc2ccc(Cl)c(C)c2)ccc1Cl
InChIInChI=1S/C18H18Cl2O2/c1-13-11-15(5-7-17(13)19)21-9-3-4-10-22-16-6-8-18(20)14(2)12-16/h3-8,11-12H,9-10H2,1-2H3
InChIKeyUBXGANKZWOPRDF-UHFFFAOYSA-N
XLogP5.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.25
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-chloro-4-(5-chloropentoxy)-2-methylbenzene
CID 43168547
4-[2-(4-chloro-3-methylphenoxy)ethoxy]-2-methylaniline
CID 39399817
2-(4-chloro-3-methylphenoxy)-N'-hydroxyethanimidamide
CID 43176403
methyl 4-(4-chloro-3-methylphenoxy)-2-ethylbut-2-enoate
CID 77100597
2-(4-chloro-3-methylphenoxy)-N'-[2-(4-chloro-3-methylphenoxy)acetyl]acetohydrazide
CID 3554706
1-chloro-4-methoxy-2-methylbenzene;ethane
CID 143988962
1-chloro-2-methyl-4-(2-methylidenepent-4-enoxy)benzene
CID 11673009
(4-chloro-3-methylphenyl) 2-(4-chloro-3-methylphenoxy)acetate
CID 700512
2-(4-chloro-3-methylphenoxy)ethyl-diethylazanium
CID 6940496
4-[3-(4-chloro-3-methylphenoxy)propoxy]benzonitrile
CID 43289616
3-[(4-chloro-3-methylphenoxy)methyl]-4-ethylaniline
CID 12526906
2-(4-chloro-3-methylphenoxy)ethanimidamide
CID 43185947

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[4-(4-chloro-3-methylphenoxy)but-2-enoxy]-2-methylbenzene?
The IUPAC name of 1-chloro-4-[4-(4-chloro-3-methylphenoxy)but-2-enoxy]-2-methylbenzene (CID 3397879) is 1-chloro-4-[4-(4-chloro-3-methylphenoxy)but-2-enoxy]-2-methylbenzene.
What is the SMILES notation for 1-chloro-4-[4-(4-chloro-3-methylphenoxy)but-2-enoxy]-2-methylbenzene?
The canonical SMILES for 1-chloro-4-[4-(4-chloro-3-methylphenoxy)but-2-enoxy]-2-methylbenzene is Cc1cc(OCC=CCOc2ccc(Cl)c(C)c2)ccc1Cl.
What is the InChIKey of 1-chloro-4-[4-(4-chloro-3-methylphenoxy)but-2-enoxy]-2-methylbenzene?
The InChIKey is UBXGANKZWOPRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2O2/c1-13-11-15(5-7-17(13)19)21-9-3-4-10-22-16-6-8-18(20)14(2)12-16/h3-8,11-12H,9-10H2,1-2H3.
What are the key properties of 1-chloro-4-[4-(4-chloro-3-methylphenoxy)but-2-enoxy]-2-methylbenzene?
1-chloro-4-[4-(4-chloro-3-methylphenoxy)but-2-enoxy]-2-methylbenzene has a molecular weight of 337.25 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[4-(4-chloro-3-methylphenoxy)but-2-enoxy]-2-methylbenzene is sourced from PubChem (CID 3397879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).