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

C13H19ClO3 — CID 63628940

IUPAC2-chloro-1-(2,2-diethoxyethoxy)-4-methylbenzene
SMILESCCOC(COc1ccc(C)cc1Cl)OCC
InChIInChI=1S/C13H19ClO3/c1-4-15-13(16-5-2)9-17-12-7-6-10(3)8-11(12)14/h6-8,13H,4-5,9H2,1-3H3
InChIKeyGFOVIXQDUTUZIL-UHFFFAOYSA-N
MW258.74 g/mol
LogP3.43
Rot. Bonds7

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

2-chloro-1-(2,2-diethoxyethoxy)-4-methylbenzene (PubChem CID 63628940) has the molecular formula C13H19ClO3 and a molecular weight of 258.74 g/mol. Its IUPAC name is 2-chloro-1-(2,2-diethoxyethoxy)-4-methylbenzene.

Molecular Properties

Compound Name2-chloro-1-(2,2-diethoxyethoxy)-4-methylbenzene
PubChem CID63628940
Molecular FormulaC13H19ClO3
Molecular Weight258.74 g/mol
Exact Mass258.10
IUPAC Name2-chloro-1-(2,2-diethoxyethoxy)-4-methylbenzene
SMILESCCOC(COc1ccc(C)cc1Cl)OCC
InChIInChI=1S/C13H19ClO3/c1-4-15-13(16-5-2)9-17-12-7-6-10(3)8-11(12)14/h6-8,13H,4-5,9H2,1-3H3
InChIKeyGFOVIXQDUTUZIL-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'}

Analyze 2-chloro-1-(2,2-diethoxyethoxy)-4-methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-1-(2,2-diethoxyethoxy)-2-methylbenzene
CID 2777433
1-[2-(bromomethyl)butoxy]-2-chloro-4-methylbenzene
CID 64995229
2-(2-chloro-4-methylphenoxy)-1-(4-methylphenyl)ethanamine
CID 62671114
(2R)-1-(2-chloro-4-methylphenoxy)-3-methoxypropan-2-ol
CID 167829442
3-(2-chloro-4-methylphenoxy)-N,2-dimethylpropan-1-amine
CID 62672408
1-(2-chloro-4-methylphenoxy)-N-ethyl-3,3-dimethylbutan-2-amine
CID 62671081
1-(2-chloro-4-methylphenoxy)-3-(propylamino)propan-2-ol
CID 62671258
2-[(2-chloro-4-methylphenoxy)methyl]-3,3,3-trifluoropropan-1-amine
CID 103366797
1,3-dichloro-2-(2,2-diethoxyethoxy)benzene
CID 2781949
2-[(2-chloro-4-methylphenoxy)methyl]pentane-1-sulfonyl chloride
CID 65013058
2-(2-chloro-4-methylphenoxy)-1-(2,5-dimethylphenyl)-N-methylethanamine
CID 63500567
1-(2,2-diethoxyethoxy)-3,5-dimethylbenzene
CID 12661792

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(2,2-diethoxyethoxy)-4-methylbenzene?
The IUPAC name of 2-chloro-1-(2,2-diethoxyethoxy)-4-methylbenzene (CID 63628940) is 2-chloro-1-(2,2-diethoxyethoxy)-4-methylbenzene.
What is the SMILES notation for 2-chloro-1-(2,2-diethoxyethoxy)-4-methylbenzene?
The canonical SMILES for 2-chloro-1-(2,2-diethoxyethoxy)-4-methylbenzene is CCOC(COc1ccc(C)cc1Cl)OCC.
What is the InChIKey of 2-chloro-1-(2,2-diethoxyethoxy)-4-methylbenzene?
The InChIKey is GFOVIXQDUTUZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO3/c1-4-15-13(16-5-2)9-17-12-7-6-10(3)8-11(12)14/h6-8,13H,4-5,9H2,1-3H3.
What are the key properties of 2-chloro-1-(2,2-diethoxyethoxy)-4-methylbenzene?
2-chloro-1-(2,2-diethoxyethoxy)-4-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 2-chloro-1-(2,2-diethoxyethoxy)-4-methylbenzene is sourced from PubChem (CID 63628940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).