4-(2-chloro-4-ethoxybutyl)-1,2-dimethoxybenzene

C14H21ClO3 — CID 55151581

IUPAC4-(2-chloro-4-ethoxybutyl)-1,2-dimethoxybenzene
SMILESCCOCCC(Cl)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C14H21ClO3/c1-4-18-8-7-12(15)9-11-5-6-13(16-2)14(10-11)17-3/h5-6,10,12H,4,7-9H2,1-3H3
InChIKeyDFHQMGVHVSBFNY-UHFFFAOYSA-N
MW272.77 g/mol
LogP3.28
Rot. Bonds8

About 4-(2-chloro-4-ethoxybutyl)-1,2-dimethoxybenzene

4-(2-chloro-4-ethoxybutyl)-1,2-dimethoxybenzene (PubChem CID 55151581) has the molecular formula C14H21ClO3 and a molecular weight of 272.77 g/mol. Its IUPAC name is 4-(2-chloro-4-ethoxybutyl)-1,2-dimethoxybenzene.

Molecular Properties

Compound Name4-(2-chloro-4-ethoxybutyl)-1,2-dimethoxybenzene
PubChem CID55151581
Molecular FormulaC14H21ClO3
Molecular Weight272.77 g/mol
Exact Mass272.12
IUPAC Name4-(2-chloro-4-ethoxybutyl)-1,2-dimethoxybenzene
SMILESCCOCCC(Cl)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C14H21ClO3/c1-4-18-8-7-12(15)9-11-5-6-13(16-2)14(10-11)17-3/h5-6,10,12H,4,7-9H2,1-3H3
InChIKeyDFHQMGVHVSBFNY-UHFFFAOYSA-N
XLogP3.28
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.77
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1,2-dichloro-4-(2-chloro-4-ethoxybutyl)benzene
CID 63047371
4-(2-chlorobutyl)-2-ethoxy-1-methoxybenzene
CID 82161430
ethyl 3-chloro-4-(3,4-dimethoxyphenyl)butanoate
CID 82352130
4-(3-chlorohexyl)-1,2-dimethoxybenzene
CID 64513550
4-(3-chloro-2-methylpentyl)-1,2-dimethoxybenzene
CID 79307803
4-[(2R,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-1,2-dimethoxybenzene
CID 515707
4-ethoxy-1-(3-fluoro-4-methoxyphenyl)-N-methylbutan-2-amine
CID 105122208
4-(3-chloro-2-methylpropyl)-1,2-dimethoxybenzene
CID 64666940
1-(3,4-dimethoxyphenyl)-3-propylhexan-2-amine
CID 82987406
2-chloro-3-(3,4-dimethoxyphenyl)propanoic acid
CID 83969809
3-chloro-4-(3,4-dimethoxyphenyl)butan-2-one
CID 82185003
3-[(3,4-dimethoxyphenyl)methyl]pentan-2-ol
CID 79422765

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-ethoxybutyl)-1,2-dimethoxybenzene?
The IUPAC name of 4-(2-chloro-4-ethoxybutyl)-1,2-dimethoxybenzene (CID 55151581) is 4-(2-chloro-4-ethoxybutyl)-1,2-dimethoxybenzene.
What is the SMILES notation for 4-(2-chloro-4-ethoxybutyl)-1,2-dimethoxybenzene?
The canonical SMILES for 4-(2-chloro-4-ethoxybutyl)-1,2-dimethoxybenzene is CCOCCC(Cl)Cc1ccc(OC)c(OC)c1.
What is the InChIKey of 4-(2-chloro-4-ethoxybutyl)-1,2-dimethoxybenzene?
The InChIKey is DFHQMGVHVSBFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClO3/c1-4-18-8-7-12(15)9-11-5-6-13(16-2)14(10-11)17-3/h5-6,10,12H,4,7-9H2,1-3H3.
What are the key properties of 4-(2-chloro-4-ethoxybutyl)-1,2-dimethoxybenzene?
4-(2-chloro-4-ethoxybutyl)-1,2-dimethoxybenzene has a molecular weight of 272.77 g/mol, XLogP of 3.28, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-ethoxybutyl)-1,2-dimethoxybenzene is sourced from PubChem (CID 55151581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).