1-chloro-3-(4-methylphenoxy)-5-(2-methylpropyl)benzene

C17H19ClO — CID 158164679

IUPAC1-chloro-3-(4-methylphenoxy)-5-(2-methylpropyl)benzene
SMILESCc1ccc(Oc2cc(Cl)cc(CC(C)C)c2)cc1
InChIInChI=1S/C17H19ClO/c1-12(2)8-14-9-15(18)11-17(10-14)19-16-6-4-13(3)5-7-16/h4-7,9-12H,8H2,1-3H3
InChIKeyANINUESGXBNINA-UHFFFAOYSA-N
MW274.79 g/mol
LogP5.64
Rot. Bonds4

About 1-chloro-3-(4-methylphenoxy)-5-(2-methylpropyl)benzene

1-chloro-3-(4-methylphenoxy)-5-(2-methylpropyl)benzene (PubChem CID 158164679) has the molecular formula C17H19ClO and a molecular weight of 274.79 g/mol. Its IUPAC name is 1-chloro-3-(4-methylphenoxy)-5-(2-methylpropyl)benzene.

Molecular Properties

Compound Name1-chloro-3-(4-methylphenoxy)-5-(2-methylpropyl)benzene
PubChem CID158164679
Molecular FormulaC17H19ClO
Molecular Weight274.79 g/mol
Exact Mass274.11
IUPAC Name1-chloro-3-(4-methylphenoxy)-5-(2-methylpropyl)benzene
SMILESCc1ccc(Oc2cc(Cl)cc(CC(C)C)c2)cc1
InChIInChI=1S/C17H19ClO/c1-12(2)8-14-9-15(18)11-17(10-14)19-16-6-4-13(3)5-7-16/h4-7,9-12H,8H2,1-3H3
InChIKeyANINUESGXBNINA-UHFFFAOYSA-N
XLogP5.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.79
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(4-methylphenoxy)-5-(2-methylpropyl)benzene?
The IUPAC name of 1-chloro-3-(4-methylphenoxy)-5-(2-methylpropyl)benzene (CID 158164679) is 1-chloro-3-(4-methylphenoxy)-5-(2-methylpropyl)benzene.
What is the SMILES notation for 1-chloro-3-(4-methylphenoxy)-5-(2-methylpropyl)benzene?
The canonical SMILES for 1-chloro-3-(4-methylphenoxy)-5-(2-methylpropyl)benzene is Cc1ccc(Oc2cc(Cl)cc(CC(C)C)c2)cc1.
What is the InChIKey of 1-chloro-3-(4-methylphenoxy)-5-(2-methylpropyl)benzene?
The InChIKey is ANINUESGXBNINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClO/c1-12(2)8-14-9-15(18)11-17(10-14)19-16-6-4-13(3)5-7-16/h4-7,9-12H,8H2,1-3H3.
What are the key properties of 1-chloro-3-(4-methylphenoxy)-5-(2-methylpropyl)benzene?
1-chloro-3-(4-methylphenoxy)-5-(2-methylpropyl)benzene has a molecular weight of 274.79 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(4-methylphenoxy)-5-(2-methylpropyl)benzene is sourced from PubChem (CID 158164679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).