4-(2-chlorobutyl)-2-ethoxy-1-methoxybenzene

C13H19ClO2 — CID 82161430

IUPAC4-(2-chlorobutyl)-2-ethoxy-1-methoxybenzene
SMILESCCOc1cc(CC(Cl)CC)ccc1OC
InChIInChI=1S/C13H19ClO2/c1-4-11(14)8-10-6-7-12(15-3)13(9-10)16-5-2/h6-7,9,11H,4-5,8H2,1-3H3
InChIKeyRIFNJCBKHJQOPR-UHFFFAOYSA-N
MW242.75 g/mol
LogP3.65
Rot. Bonds6

About 4-(2-chlorobutyl)-2-ethoxy-1-methoxybenzene

4-(2-chlorobutyl)-2-ethoxy-1-methoxybenzene (PubChem CID 82161430) has the molecular formula C13H19ClO2 and a molecular weight of 242.75 g/mol. Its IUPAC name is 4-(2-chlorobutyl)-2-ethoxy-1-methoxybenzene.

Molecular Properties

Compound Name4-(2-chlorobutyl)-2-ethoxy-1-methoxybenzene
PubChem CID82161430
Molecular FormulaC13H19ClO2
Molecular Weight242.75 g/mol
Exact Mass242.11
IUPAC Name4-(2-chlorobutyl)-2-ethoxy-1-methoxybenzene
SMILESCCOc1cc(CC(Cl)CC)ccc1OC
InChIInChI=1S/C13H19ClO2/c1-4-11(14)8-10-6-7-12(15-3)13(9-10)16-5-2/h6-7,9,11H,4-5,8H2,1-3H3
InChIKeyRIFNJCBKHJQOPR-UHFFFAOYSA-N
XLogP3.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(2-chlorobutyl)-2-ethoxy-1-methoxybenzene 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-(2-chloroethyl)-2-ethoxy-1-methoxybenzene
CID 68520783
2-chloro-1-(3-ethoxy-4-methoxyphenyl)-4,4-dimethylpentan-3-one
CID 82184943
4-(2-chloro-4-ethoxybutyl)-1,2-dimethoxybenzene
CID 55151581
methyl 3-chloro-4-(3,4-diethoxyphenyl)butanoate
CID 82352083
4-(2-chlorobutyl)-2-methoxy-1-nitrobenzene
CID 63675925
ethyl 3-chloro-4-(3,4-dimethoxyphenyl)butanoate
CID 82352130
2-(3-ethoxy-4-methoxyphenyl)acetic acid
CID 7144569
4-(3-chloro-2-methylpentyl)-1,2-dimethoxybenzene
CID 79307803
3-(3-ethoxy-4-methoxyphenyl)-2-(4-ethylphenyl)propanoic acid
CID 83951268
2-[(3-ethoxy-4-methoxyphenyl)methyl]-3-methylbutanoic acid
CID 84752900
4-(2-bromobutyl)-1,2-diethoxybenzene
CID 82254956
1-(3-ethoxy-4-methoxyphenyl)-N,N-dimethylmethanamine
CID 142063671

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorobutyl)-2-ethoxy-1-methoxybenzene?
The IUPAC name of 4-(2-chlorobutyl)-2-ethoxy-1-methoxybenzene (CID 82161430) is 4-(2-chlorobutyl)-2-ethoxy-1-methoxybenzene.
What is the SMILES notation for 4-(2-chlorobutyl)-2-ethoxy-1-methoxybenzene?
The canonical SMILES for 4-(2-chlorobutyl)-2-ethoxy-1-methoxybenzene is CCOc1cc(CC(Cl)CC)ccc1OC.
What is the InChIKey of 4-(2-chlorobutyl)-2-ethoxy-1-methoxybenzene?
The InChIKey is RIFNJCBKHJQOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO2/c1-4-11(14)8-10-6-7-12(15-3)13(9-10)16-5-2/h6-7,9,11H,4-5,8H2,1-3H3.
What are the key properties of 4-(2-chlorobutyl)-2-ethoxy-1-methoxybenzene?
4-(2-chlorobutyl)-2-ethoxy-1-methoxybenzene has a molecular weight of 242.75 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorobutyl)-2-ethoxy-1-methoxybenzene is sourced from PubChem (CID 82161430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).