4-chloro-1-(2,2-diethoxyethoxy)-2-methylbenzene

C13H19ClO3 — CID 2777433

IUPAC4-chloro-1-(2,2-diethoxyethoxy)-2-methylbenzene
SMILESCCOC(COc1ccc(Cl)cc1C)OCC
InChIInChI=1S/C13H19ClO3/c1-4-15-13(16-5-2)9-17-12-7-6-11(14)8-10(12)3/h6-8,13H,4-5,9H2,1-3H3
InChIKeyXHXNUYSQCCSEFV-UHFFFAOYSA-N
MW258.74 g/mol
LogP3.43
Rot. Bonds7

About 4-chloro-1-(2,2-diethoxyethoxy)-2-methylbenzene

4-chloro-1-(2,2-diethoxyethoxy)-2-methylbenzene (PubChem CID 2777433) has the molecular formula C13H19ClO3 and a molecular weight of 258.74 g/mol. Its IUPAC name is 4-chloro-1-(2,2-diethoxyethoxy)-2-methylbenzene.

Molecular Properties

Compound Name4-chloro-1-(2,2-diethoxyethoxy)-2-methylbenzene
PubChem CID2777433
Molecular FormulaC13H19ClO3
Molecular Weight258.74 g/mol
Exact Mass258.10
IUPAC Name4-chloro-1-(2,2-diethoxyethoxy)-2-methylbenzene
SMILESCCOC(COc1ccc(Cl)cc1C)OCC
InChIInChI=1S/C13H19ClO3/c1-4-15-13(16-5-2)9-17-12-7-6-11(14)8-10(12)3/h6-8,13H,4-5,9H2,1-3H3
InChIKeyXHXNUYSQCCSEFV-UHFFFAOYSA-N
XLogP3.43
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.74
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(4-chloro-2-methylphenoxy)-2-ethoxypropan-1-amine
CID 63069683
(2S)-1-(4-chloro-2-methylphenoxy)-3-methylbutan-2-amine
CID 39110054
4-(4-chloro-2-methylphenoxy)-2-ethoxybutan-1-amine
CID 55146669
(2S)-1-amino-3-(4-chloro-2-methylphenoxy)propan-2-ol
CID 9159069
4-chloro-1-(4-chloro-2-methylphenoxy)butan-2-ol
CID 13120346
ethyl 2-(4-chloro-2-methylphenoxy)acetate
CID 17603
4-chloro-1-(4-chlorobutoxy)-2-methylbenzene
CID 12928638
4-chloro-2-methyl-1-(4-methylpentoxy)benzene
CID 151139968
3-(4-chloro-2-methylphenoxy)-N'-hydroxy-2-methylpropanimidamide
CID 43368325
sodium 1-(4-chloro-2-methylphenoxy)propan-2-yl hydrogen sulfate
CID 157108260
(2R)-1-(tert-butylamino)-3-(4-chloro-2-methylphenoxy)propan-2-ol
CID 959161
1-(tert-butylamino)-3-(4-chloro-2-methylphenoxy)propan-2-ol;hydrochloride
CID 44787018

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(2,2-diethoxyethoxy)-2-methylbenzene?
The IUPAC name of 4-chloro-1-(2,2-diethoxyethoxy)-2-methylbenzene (CID 2777433) is 4-chloro-1-(2,2-diethoxyethoxy)-2-methylbenzene.
What is the SMILES notation for 4-chloro-1-(2,2-diethoxyethoxy)-2-methylbenzene?
The canonical SMILES for 4-chloro-1-(2,2-diethoxyethoxy)-2-methylbenzene is CCOC(COc1ccc(Cl)cc1C)OCC.
What is the InChIKey of 4-chloro-1-(2,2-diethoxyethoxy)-2-methylbenzene?
The InChIKey is XHXNUYSQCCSEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO3/c1-4-15-13(16-5-2)9-17-12-7-6-11(14)8-10(12)3/h6-8,13H,4-5,9H2,1-3H3.
What are the key properties of 4-chloro-1-(2,2-diethoxyethoxy)-2-methylbenzene?
4-chloro-1-(2,2-diethoxyethoxy)-2-methylbenzene has a molecular weight of 258.74 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(2,2-diethoxyethoxy)-2-methylbenzene is sourced from PubChem (CID 2777433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).