1-butan-2-yl-4-(3-chlorophenoxy)benzene

C16H17ClO — CID 90872043

IUPAC1-butan-2-yl-4-(3-chlorophenoxy)benzene
SMILESCCC(C)c1ccc(Oc2cccc(Cl)c2)cc1
InChIInChI=1S/C16H17ClO/c1-3-12(2)13-7-9-15(10-8-13)18-16-6-4-5-14(17)11-16/h4-12H,3H2,1-2H3
InChIKeyCXKBCSUQTURICY-UHFFFAOYSA-N
MW260.76 g/mol
LogP5.65
Rot. Bonds4

About 1-butan-2-yl-4-(3-chlorophenoxy)benzene

1-butan-2-yl-4-(3-chlorophenoxy)benzene (PubChem CID 90872043) has the molecular formula C16H17ClO and a molecular weight of 260.76 g/mol. Its IUPAC name is 1-butan-2-yl-4-(3-chlorophenoxy)benzene.

Molecular Properties

Compound Name1-butan-2-yl-4-(3-chlorophenoxy)benzene
PubChem CID90872043
Molecular FormulaC16H17ClO
Molecular Weight260.76 g/mol
Exact Mass260.10
IUPAC Name1-butan-2-yl-4-(3-chlorophenoxy)benzene
SMILESCCC(C)c1ccc(Oc2cccc(Cl)c2)cc1
InChIInChI=1S/C16H17ClO/c1-3-12(2)13-7-9-15(10-8-13)18-16-6-4-5-14(17)11-16/h4-12H,3H2,1-2H3
InChIKeyCXKBCSUQTURICY-UHFFFAOYSA-N
XLogP5.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.76
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-butan-2-yl-4-(3-chlorophenoxy)benzene 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

1-[4-(3-chlorophenoxy)phenyl]-N-ethylethanamine
CID 43285575
1-[3-(4-butan-2-ylphenoxy)phenyl]ethanamine
CID 107665344
3-(4-butan-2-ylphenoxy)benzaldehyde
CID 107665630
1-butan-2-yl-4-[(3-chlorophenyl)methoxy]benzene
CID 103599968
1-[4-(3-chlorophenoxy)phenyl]propan-2-amine
CID 63803972
1-(4-butan-2-ylphenoxy)-4-chloro-2-(chloromethyl)benzene
CID 107666188
ethyl 3-[4-[(2R)-butan-2-yl]phenoxy]benzoate
CID 7100431
[4-(4-butan-2-ylphenoxy)phenyl]methanamine
CID 107663619
3-(4-butan-2-ylphenoxy)pyridine
CID 143794326
[2-(4-butan-2-ylphenoxy)-4-chlorophenyl]methanol
CID 107665830
1-(4-butan-2-ylphenoxy)-3-chloro-2-(chloromethyl)benzene
CID 107666166
1-[4-(4-butan-2-ylphenoxy)phenyl]propan-2-amine
CID 107668862

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-(3-chlorophenoxy)benzene?
The IUPAC name of 1-butan-2-yl-4-(3-chlorophenoxy)benzene (CID 90872043) is 1-butan-2-yl-4-(3-chlorophenoxy)benzene.
What is the SMILES notation for 1-butan-2-yl-4-(3-chlorophenoxy)benzene?
The canonical SMILES for 1-butan-2-yl-4-(3-chlorophenoxy)benzene is CCC(C)c1ccc(Oc2cccc(Cl)c2)cc1.
What is the InChIKey of 1-butan-2-yl-4-(3-chlorophenoxy)benzene?
The InChIKey is CXKBCSUQTURICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClO/c1-3-12(2)13-7-9-15(10-8-13)18-16-6-4-5-14(17)11-16/h4-12H,3H2,1-2H3.
What are the key properties of 1-butan-2-yl-4-(3-chlorophenoxy)benzene?
1-butan-2-yl-4-(3-chlorophenoxy)benzene has a molecular weight of 260.76 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-(3-chlorophenoxy)benzene is sourced from PubChem (CID 90872043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).