2-(4-chlorobutan-2-yl)-1,4-diethoxybenzene

C14H21ClO2 — CID 83942775

IUPAC2-(4-chlorobutan-2-yl)-1,4-diethoxybenzene
SMILESCCOc1ccc(OCC)c(C(C)CCCl)c1
InChIInChI=1S/C14H21ClO2/c1-4-16-12-6-7-14(17-5-2)13(10-12)11(3)8-9-15/h6-7,10-11H,4-5,8-9H2,1-3H3
InChIKeyCQLRJYZOQMHSPM-UHFFFAOYSA-N
MW256.77 g/mol
LogP4.22
Rot. Bonds7

About 2-(4-chlorobutan-2-yl)-1,4-diethoxybenzene

2-(4-chlorobutan-2-yl)-1,4-diethoxybenzene (PubChem CID 83942775) has the molecular formula C14H21ClO2 and a molecular weight of 256.77 g/mol. Its IUPAC name is 2-(4-chlorobutan-2-yl)-1,4-diethoxybenzene.

Molecular Properties

Compound Name2-(4-chlorobutan-2-yl)-1,4-diethoxybenzene
PubChem CID83942775
Molecular FormulaC14H21ClO2
Molecular Weight256.77 g/mol
Exact Mass256.12
IUPAC Name2-(4-chlorobutan-2-yl)-1,4-diethoxybenzene
SMILESCCOc1ccc(OCC)c(C(C)CCCl)c1
InChIInChI=1S/C14H21ClO2/c1-4-16-12-6-7-14(17-5-2)13(10-12)11(3)8-9-15/h6-7,10-11H,4-5,8-9H2,1-3H3
InChIKeyCQLRJYZOQMHSPM-UHFFFAOYSA-N
XLogP4.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.77
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4-chlorobutan-2-yl)-1,4-diethoxybenzene 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

2-(4-chlorobutan-2-yl)-1-ethoxy-4-methylbenzene
CID 83933609
3-(2,5-diethoxyphenyl)butane-1-thiol
CID 83942774
6-(2,5-diethoxyphenyl)heptan-3-amine
CID 83942784
1,4-diethoxy-2-propan-2-ylbenzene
CID 129196403
4-(2,5-diethoxyphenyl)pentan-1-amine
CID 83942835
4-(2,5-diethoxyphenyl)pentanenitrile
CID 83942836
4-tert-butyl-2-(4-chlorobutan-2-yl)-1-propoxybenzene
CID 83935565
(1R)-2-amino-1-(2,5-diethoxyphenyl)ethanol
CID 54307372
(1S)-1-(2,5-diethoxyphenyl)ethane-1,2-diamine
CID 66517495
1-(2,5-diethoxyphenyl)ethane-1,2-diamine
CID 77131156
1-chloro-1-(2,5-diethoxyphenyl)propan-2-one
CID 166641878
2-(4-bromobutan-2-yl)-4-chloro-1-ethoxybenzene
CID 83933223

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobutan-2-yl)-1,4-diethoxybenzene?
The IUPAC name of 2-(4-chlorobutan-2-yl)-1,4-diethoxybenzene (CID 83942775) is 2-(4-chlorobutan-2-yl)-1,4-diethoxybenzene.
What is the SMILES notation for 2-(4-chlorobutan-2-yl)-1,4-diethoxybenzene?
The canonical SMILES for 2-(4-chlorobutan-2-yl)-1,4-diethoxybenzene is CCOc1ccc(OCC)c(C(C)CCCl)c1.
What is the InChIKey of 2-(4-chlorobutan-2-yl)-1,4-diethoxybenzene?
The InChIKey is CQLRJYZOQMHSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClO2/c1-4-16-12-6-7-14(17-5-2)13(10-12)11(3)8-9-15/h6-7,10-11H,4-5,8-9H2,1-3H3.
What are the key properties of 2-(4-chlorobutan-2-yl)-1,4-diethoxybenzene?
2-(4-chlorobutan-2-yl)-1,4-diethoxybenzene has a molecular weight of 256.77 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobutan-2-yl)-1,4-diethoxybenzene is sourced from PubChem (CID 83942775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).