1-chloro-4-(1-chloro-4-propoxybutan-2-yl)benzene

C13H18Cl2O — CID 106459667

IUPAC1-chloro-4-(1-chloro-4-propoxybutan-2-yl)benzene
SMILESCCCOCCC(CCl)c1ccc(Cl)cc1
InChIInChI=1S/C13H18Cl2O/c1-2-8-16-9-7-12(10-14)11-3-5-13(15)6-4-11/h3-6,12H,2,7-10H2,1H3
InChIKeyGYEUNKFAAOXDQA-UHFFFAOYSA-N
MW261.19 g/mol
LogP4.48
Rot. Bonds7

About 1-chloro-4-(1-chloro-4-propoxybutan-2-yl)benzene

1-chloro-4-(1-chloro-4-propoxybutan-2-yl)benzene (PubChem CID 106459667) has the molecular formula C13H18Cl2O and a molecular weight of 261.19 g/mol. Its IUPAC name is 1-chloro-4-(1-chloro-4-propoxybutan-2-yl)benzene.

Molecular Properties

Compound Name1-chloro-4-(1-chloro-4-propoxybutan-2-yl)benzene
PubChem CID106459667
Molecular FormulaC13H18Cl2O
Molecular Weight261.19 g/mol
Exact Mass260.07
IUPAC Name1-chloro-4-(1-chloro-4-propoxybutan-2-yl)benzene
SMILESCCCOCCC(CCl)c1ccc(Cl)cc1
InChIInChI=1S/C13H18Cl2O/c1-2-8-16-9-7-12(10-14)11-3-5-13(15)6-4-11/h3-6,12H,2,7-10H2,1H3
InChIKeyGYEUNKFAAOXDQA-UHFFFAOYSA-N
XLogP4.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.19
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-chloro-4-(1-chloropentan-2-yl)benzene
CID 79019451
1-(4-butoxy-1-chlorobutan-2-yl)-4-methylbenzene
CID 79436616
1-chloro-4-(1,3-dichloropropan-2-yl)benzene
CID 79452794
1-chloro-4-(1-chloro-4-methylheptan-2-yl)benzene
CID 79434544
1-[1-bromo-4-[2-(2-methoxyethoxy)ethoxy]butan-2-yl]-4-chlorobenzene
CID 104568762
1-chloro-4-[1-chloro-4-(2-methoxyphenoxy)butan-2-yl]benzene
CID 79433395
1-bromo-4-(1-bromo-4-propoxybutan-2-yl)benzene
CID 106459673
2-(4-chlorophenyl)-4-(3-methoxypropoxy)-N-propylbutan-1-amine
CID 103183686
[1-(4-chlorophenyl)-4-propoxybutan-2-yl]hydrazine
CID 105283291
2-(4-chlorophenyl)-4-(2,2,2-trifluoroethoxy)butan-1-amine
CID 79442186
1-chloro-4-(1-chloro-5-methylsulfonylpentan-2-yl)benzene
CID 79435063
1-chloro-4-[1-chloro-3-(cyclopropylmethoxy)propan-2-yl]benzene
CID 106931382

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(1-chloro-4-propoxybutan-2-yl)benzene?
The IUPAC name of 1-chloro-4-(1-chloro-4-propoxybutan-2-yl)benzene (CID 106459667) is 1-chloro-4-(1-chloro-4-propoxybutan-2-yl)benzene.
What is the SMILES notation for 1-chloro-4-(1-chloro-4-propoxybutan-2-yl)benzene?
The canonical SMILES for 1-chloro-4-(1-chloro-4-propoxybutan-2-yl)benzene is CCCOCCC(CCl)c1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-(1-chloro-4-propoxybutan-2-yl)benzene?
The InChIKey is GYEUNKFAAOXDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2O/c1-2-8-16-9-7-12(10-14)11-3-5-13(15)6-4-11/h3-6,12H,2,7-10H2,1H3.
What are the key properties of 1-chloro-4-(1-chloro-4-propoxybutan-2-yl)benzene?
1-chloro-4-(1-chloro-4-propoxybutan-2-yl)benzene has a molecular weight of 261.19 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(1-chloro-4-propoxybutan-2-yl)benzene is sourced from PubChem (CID 106459667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).