4-chloro-1-[(E)-4-chlorobut-2-enoxy]-2-methylbenzene

C11H12Cl2O — CID 13057211

IUPAC4-chloro-1-[(E)-4-chlorobut-2-enoxy]-2-methylbenzene
SMILESCc1cc(Cl)ccc1OC/C=C/CCl
InChIInChI=1S/C11H12Cl2O/c1-9-8-10(13)4-5-11(9)14-7-3-2-6-12/h2-5,8H,6-7H2,1H3/b3-2+
InChIKeyFYLNRLCCBAGPHE-NSCUHMNNSA-N
MW231.12 g/mol
LogP3.82
Rot. Bonds4

About 4-chloro-1-[(E)-4-chlorobut-2-enoxy]-2-methylbenzene

4-chloro-1-[(E)-4-chlorobut-2-enoxy]-2-methylbenzene (PubChem CID 13057211) has the molecular formula C11H12Cl2O and a molecular weight of 231.12 g/mol. Its IUPAC name is 4-chloro-1-[(E)-4-chlorobut-2-enoxy]-2-methylbenzene.

Molecular Properties

Compound Name4-chloro-1-[(E)-4-chlorobut-2-enoxy]-2-methylbenzene
PubChem CID13057211
Molecular FormulaC11H12Cl2O
Molecular Weight231.12 g/mol
Exact Mass230.03
IUPAC Name4-chloro-1-[(E)-4-chlorobut-2-enoxy]-2-methylbenzene
SMILESCc1cc(Cl)ccc1OC/C=C/CCl
InChIInChI=1S/C11H12Cl2O/c1-9-8-10(13)4-5-11(9)14-7-3-2-6-12/h2-5,8H,6-7H2,1H3/b3-2+
InChIKeyFYLNRLCCBAGPHE-NSCUHMNNSA-N
XLogP3.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.12
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-1-(4-chlorobutoxy)-2-methylbenzene
CID 12928638
2-[2-[(4-chloro-2-methylphenoxy)methyl]phenyl]ethanamine
CID 115464889
4-chloro-1-[2-(chloromethyl)prop-2-enoxy]-2-methylbenzene
CID 103065950
1-(2-azidoethoxy)-4-chloro-2-methylbenzene
CID 61397078
4-chloro-1-(4-chloro-2-methylphenoxy)butan-2-ol
CID 13120346
4-chloro-1-(2-isothiocyanatoethoxy)-2-methylbenzene
CID 82081274
4-chloro-2-methyl-1-(4-methylpentoxy)benzene
CID 151139968
(2S)-1-(4-chloro-2-methylphenoxy)-3-methylbutan-2-amine
CID 39110054
4-chloro-1-(cyclobutylmethoxy)-2-methylbenzene
CID 127017270
4-chloro-2-[(4-chloro-2-methylphenoxy)methyl]aniline
CID 79582746
3-[3-(4-chloro-2-methylphenoxy)propoxy]propan-1-amine
CID 82353373
5-chloro-2-[(4-chloro-2-methylphenoxy)methyl]aniline
CID 62101754

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[(E)-4-chlorobut-2-enoxy]-2-methylbenzene?
The IUPAC name of 4-chloro-1-[(E)-4-chlorobut-2-enoxy]-2-methylbenzene (CID 13057211) is 4-chloro-1-[(E)-4-chlorobut-2-enoxy]-2-methylbenzene.
What is the SMILES notation for 4-chloro-1-[(E)-4-chlorobut-2-enoxy]-2-methylbenzene?
The canonical SMILES for 4-chloro-1-[(E)-4-chlorobut-2-enoxy]-2-methylbenzene is Cc1cc(Cl)ccc1OC/C=C/CCl.
What is the InChIKey of 4-chloro-1-[(E)-4-chlorobut-2-enoxy]-2-methylbenzene?
The InChIKey is FYLNRLCCBAGPHE-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H12Cl2O/c1-9-8-10(13)4-5-11(9)14-7-3-2-6-12/h2-5,8H,6-7H2,1H3/b3-2+.
What are the key properties of 4-chloro-1-[(E)-4-chlorobut-2-enoxy]-2-methylbenzene?
4-chloro-1-[(E)-4-chlorobut-2-enoxy]-2-methylbenzene has a molecular weight of 231.12 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[(E)-4-chlorobut-2-enoxy]-2-methylbenzene is sourced from PubChem (CID 13057211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).