1-(3-chloropropoxy)-2-methoxy-4-methylbenzene

C11H15ClO2 — CID 23036323

IUPAC1-(3-chloropropoxy)-2-methoxy-4-methylbenzene
SMILESCOc1cc(C)ccc1OCCCCl
InChIInChI=1S/C11H15ClO2/c1-9-4-5-10(11(8-9)13-2)14-7-3-6-12/h4-5,8H,3,6-7H2,1-2H3
InChIKeyFWIOCNYWOJGFRW-UHFFFAOYSA-N
MW214.69 g/mol
LogP3.01
Rot. Bonds5

About 1-(3-chloropropoxy)-2-methoxy-4-methylbenzene

1-(3-chloropropoxy)-2-methoxy-4-methylbenzene (PubChem CID 23036323) has the molecular formula C11H15ClO2 and a molecular weight of 214.69 g/mol. Its IUPAC name is 1-(3-chloropropoxy)-2-methoxy-4-methylbenzene.

Molecular Properties

Compound Name1-(3-chloropropoxy)-2-methoxy-4-methylbenzene
PubChem CID23036323
Molecular FormulaC11H15ClO2
Molecular Weight214.69 g/mol
Exact Mass214.08
IUPAC Name1-(3-chloropropoxy)-2-methoxy-4-methylbenzene
SMILESCOc1cc(C)ccc1OCCCCl
InChIInChI=1S/C11H15ClO2/c1-9-4-5-10(11(8-9)13-2)14-7-3-6-12/h4-5,8H,3,6-7H2,1-2H3
InChIKeyFWIOCNYWOJGFRW-UHFFFAOYSA-N
XLogP3.01
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.69
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chloropentoxy)-2-methoxy-4-methylbenzene
CID 43348422
1-chloro-2-[3-(2-methoxy-4-methylphenoxy)propoxy]-4-methylbenzene
CID 2899624
1-[3-(2,4-dimethylphenoxy)propoxy]-2-methoxy-4-methylbenzene
CID 2284068
1-chloro-2-[2-[2-(2-methoxy-4-methylphenoxy)ethoxy]ethoxy]-4-methylbenzene
CID 2285628
1,2-dichloro-3-[3-(2-methoxy-4-methylphenoxy)propoxy]benzene
CID 2284407
6-(2-methoxy-4-methylphenoxy)hexan-2-one
CID 43793668
1-[4-(2-fluorophenoxy)butoxy]-2-methoxy-4-methylbenzene
CID 2899565
2-[4-(2-methoxy-4-methylphenoxy)butoxy]-1,3,4-trimethylbenzene
CID 2285808
2-methoxy-4-methyl-1-(2-methylsulfonylethoxy)benzene
CID 58551430
1-(3-chloropropoxy)-2-methoxy-4-phenylbenzene
CID 173335600
2-methoxy-4-methyl-1-[2-(trifluoromethoxy)ethoxy]benzene
CID 58550881
1,2-dichloro-3-[2-(2-methoxy-4-methylphenoxy)ethoxy]benzene
CID 2289149

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropoxy)-2-methoxy-4-methylbenzene?
The IUPAC name of 1-(3-chloropropoxy)-2-methoxy-4-methylbenzene (CID 23036323) is 1-(3-chloropropoxy)-2-methoxy-4-methylbenzene.
What is the SMILES notation for 1-(3-chloropropoxy)-2-methoxy-4-methylbenzene?
The canonical SMILES for 1-(3-chloropropoxy)-2-methoxy-4-methylbenzene is COc1cc(C)ccc1OCCCCl.
What is the InChIKey of 1-(3-chloropropoxy)-2-methoxy-4-methylbenzene?
The InChIKey is FWIOCNYWOJGFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO2/c1-9-4-5-10(11(8-9)13-2)14-7-3-6-12/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of 1-(3-chloropropoxy)-2-methoxy-4-methylbenzene?
1-(3-chloropropoxy)-2-methoxy-4-methylbenzene has a molecular weight of 214.69 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropoxy)-2-methoxy-4-methylbenzene is sourced from PubChem (CID 23036323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).