1-[4-(3-tert-butyl-4-hydroxyphenoxy)-3-chlorophenyl]ethanone

C18H19ClO3 — CID 162675657

IUPAC1-[4-(3-tert-butyl-4-hydroxyphenoxy)-3-chlorophenyl]ethanone
SMILESCC(=O)c1ccc(Oc2ccc(O)c(C(C)(C)C)c2)c(Cl)c1
InChIInChI=1S/C18H19ClO3/c1-11(20)12-5-8-17(15(19)9-12)22-13-6-7-16(21)14(10-13)18(2,3)4/h5-10,21H,1-4H3
InChIKeyWZJWUJYTVZDYAZ-UHFFFAOYSA-N
MW318.80 g/mol
LogP5.34
Rot. Bonds3

About 1-[4-(3-tert-butyl-4-hydroxyphenoxy)-3-chlorophenyl]ethanone

1-[4-(3-tert-butyl-4-hydroxyphenoxy)-3-chlorophenyl]ethanone (PubChem CID 162675657) has the molecular formula C18H19ClO3 and a molecular weight of 318.80 g/mol. Its IUPAC name is 1-[4-(3-tert-butyl-4-hydroxyphenoxy)-3-chlorophenyl]ethanone.

Molecular Properties

Compound Name1-[4-(3-tert-butyl-4-hydroxyphenoxy)-3-chlorophenyl]ethanone
PubChem CID162675657
Molecular FormulaC18H19ClO3
Molecular Weight318.80 g/mol
Exact Mass318.10
IUPAC Name1-[4-(3-tert-butyl-4-hydroxyphenoxy)-3-chlorophenyl]ethanone
SMILESCC(=O)c1ccc(Oc2ccc(O)c(C(C)(C)C)c2)c(Cl)c1
InChIInChI=1S/C18H19ClO3/c1-11(20)12-5-8-17(15(19)9-12)22-13-6-7-16(21)14(10-13)18(2,3)4/h5-10,21H,1-4H3
InChIKeyWZJWUJYTVZDYAZ-UHFFFAOYSA-N
XLogP5.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.80
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-tert-butyl-4-hydroxyphenoxy)-3-chlorophenyl]ethanone?
The IUPAC name of 1-[4-(3-tert-butyl-4-hydroxyphenoxy)-3-chlorophenyl]ethanone (CID 162675657) is 1-[4-(3-tert-butyl-4-hydroxyphenoxy)-3-chlorophenyl]ethanone.
What is the SMILES notation for 1-[4-(3-tert-butyl-4-hydroxyphenoxy)-3-chlorophenyl]ethanone?
The canonical SMILES for 1-[4-(3-tert-butyl-4-hydroxyphenoxy)-3-chlorophenyl]ethanone is CC(=O)c1ccc(Oc2ccc(O)c(C(C)(C)C)c2)c(Cl)c1.
What is the InChIKey of 1-[4-(3-tert-butyl-4-hydroxyphenoxy)-3-chlorophenyl]ethanone?
The InChIKey is WZJWUJYTVZDYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO3/c1-11(20)12-5-8-17(15(19)9-12)22-13-6-7-16(21)14(10-13)18(2,3)4/h5-10,21H,1-4H3.
What are the key properties of 1-[4-(3-tert-butyl-4-hydroxyphenoxy)-3-chlorophenyl]ethanone?
1-[4-(3-tert-butyl-4-hydroxyphenoxy)-3-chlorophenyl]ethanone has a molecular weight of 318.80 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-tert-butyl-4-hydroxyphenoxy)-3-chlorophenyl]ethanone is sourced from PubChem (CID 162675657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).