2-chloro-1-methoxy-3-methylbenzene;1-chloro-2-methylbenzene;ethane

C21H34Cl2O — CID 166081294

IUPAC2-chloro-1-methoxy-3-methylbenzene;1-chloro-2-methylbenzene;ethane
SMILESCC.CC.CC.COc1cccc(C)c1Cl.Cc1ccccc1Cl
InChIInChI=1S/C8H9ClO.C7H7Cl.3C2H6/c1-6-4-3-5-7(10-2)8(6)9;1-6-4-2-3-5-7(6)8;3*1-2/h3-5H,1-2H3;2-5H,1H3;3*1-2H3
InChIKeyZGMWHTLWNSOSOL-UHFFFAOYSA-N
MW373.41 g/mol
LogP8.38
Rot. Bonds1

About 2-chloro-1-methoxy-3-methylbenzene;1-chloro-2-methylbenzene;ethane

2-chloro-1-methoxy-3-methylbenzene;1-chloro-2-methylbenzene;ethane (PubChem CID 166081294) has the molecular formula C21H34Cl2O and a molecular weight of 373.41 g/mol. Its IUPAC name is 2-chloro-1-methoxy-3-methylbenzene;1-chloro-2-methylbenzene;ethane.

Molecular Properties

Compound Name2-chloro-1-methoxy-3-methylbenzene;1-chloro-2-methylbenzene;ethane
PubChem CID166081294
Molecular FormulaC21H34Cl2O
Molecular Weight373.41 g/mol
Exact Mass372.20
IUPAC Name2-chloro-1-methoxy-3-methylbenzene;1-chloro-2-methylbenzene;ethane
SMILESCC.CC.CC.COc1cccc(C)c1Cl.Cc1ccccc1Cl
InChIInChI=1S/C8H9ClO.C7H7Cl.3C2H6/c1-6-4-3-5-7(10-2)8(6)9;1-6-4-2-3-5-7(6)8;3*1-2/h3-5H,1-2H3;2-5H,1H3;3*1-2H3
InChIKeyZGMWHTLWNSOSOL-UHFFFAOYSA-N
XLogP8.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.41
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-chloro-1-methoxy-3-methylbenzene;1-chloro-2-methylbenzene;ethane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-methoxy-3-methylbenzene;1-chloro-2-methylbenzene;ethane?
The IUPAC name of 2-chloro-1-methoxy-3-methylbenzene;1-chloro-2-methylbenzene;ethane (CID 166081294) is 2-chloro-1-methoxy-3-methylbenzene;1-chloro-2-methylbenzene;ethane.
What is the SMILES notation for 2-chloro-1-methoxy-3-methylbenzene;1-chloro-2-methylbenzene;ethane?
The canonical SMILES for 2-chloro-1-methoxy-3-methylbenzene;1-chloro-2-methylbenzene;ethane is CC.CC.CC.COc1cccc(C)c1Cl.Cc1ccccc1Cl.
What is the InChIKey of 2-chloro-1-methoxy-3-methylbenzene;1-chloro-2-methylbenzene;ethane?
The InChIKey is ZGMWHTLWNSOSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO.C7H7Cl.3C2H6/c1-6-4-3-5-7(10-2)8(6)9;1-6-4-2-3-5-7(6)8;3*1-2/h3-5H,1-2H3;2-5H,1H3;3*1-2H3.
What are the key properties of 2-chloro-1-methoxy-3-methylbenzene;1-chloro-2-methylbenzene;ethane?
2-chloro-1-methoxy-3-methylbenzene;1-chloro-2-methylbenzene;ethane has a molecular weight of 373.41 g/mol, XLogP of 8.38, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-methoxy-3-methylbenzene;1-chloro-2-methylbenzene;ethane is sourced from PubChem (CID 166081294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).