1-[3-chloro-4-(2,3,5-trimethylphenoxy)phenyl]ethanone

C17H17ClO2 — CID 63533846

IUPAC1-[3-chloro-4-(2,3,5-trimethylphenoxy)phenyl]ethanone
SMILESCC(=O)c1ccc(Oc2cc(C)cc(C)c2C)c(Cl)c1
InChIInChI=1S/C17H17ClO2/c1-10-7-11(2)12(3)17(8-10)20-16-6-5-14(13(4)19)9-15(16)18/h5-9H,1-4H3
InChIKeyMTQILMJQQFBTAS-UHFFFAOYSA-N
MW288.77 g/mol
LogP5.26
Rot. Bonds3

About 1-[3-chloro-4-(2,3,5-trimethylphenoxy)phenyl]ethanone

1-[3-chloro-4-(2,3,5-trimethylphenoxy)phenyl]ethanone (PubChem CID 63533846) has the molecular formula C17H17ClO2 and a molecular weight of 288.77 g/mol. Its IUPAC name is 1-[3-chloro-4-(2,3,5-trimethylphenoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-chloro-4-(2,3,5-trimethylphenoxy)phenyl]ethanone
PubChem CID63533846
Molecular FormulaC17H17ClO2
Molecular Weight288.77 g/mol
Exact Mass288.09
IUPAC Name1-[3-chloro-4-(2,3,5-trimethylphenoxy)phenyl]ethanone
SMILESCC(=O)c1ccc(Oc2cc(C)cc(C)c2C)c(Cl)c1
InChIInChI=1S/C17H17ClO2/c1-10-7-11(2)12(3)17(8-10)20-16-6-5-14(13(4)19)9-15(16)18/h5-9H,1-4H3
InChIKeyMTQILMJQQFBTAS-UHFFFAOYSA-N
XLogP5.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.77
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-{3-[(4-Chloro-3-methylphenoxy)methyl]-4-methoxyphenyl}ethan-1-one
CID 2803617
6-((3-Chlorobenzyl)oxy)-3,4-dihydronaphthalen-1(2H)-one
CID 61833723
2-(2-Chlorophenoxy)-1-(5,6,7,8-tetrahydro-2-naphthalenyl)ethanone
CID 977926
(S)-(2-Chloro-4-propionyl-6-propyl-phenoxy)-(4-isopropyl-phenyl)-acetic acid
CID 11281114
8-chloro-2,7-dimethyl-2-[(E)-2-[(1R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]ethenyl]-3,4-dihydrochromene-6-carbaldehyde
CID 44353925
1-[4-(3-Tert-butyl-4-hydroxyphenoxy)-3-chlorophenyl]ethanone
CID 162675657
1-{3-[(2,4-Dichlorophenoxy)methyl]-4-methoxyphenyl}ethan-1-one
CID 2803618
1-[3-[(4-Chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]ethanone
CID 2803619
(2E)-2-[(2-chloro-3-methoxyphenyl)methylidene]-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-one (3m)
CID 134612050
3,6-Dichloro-2-(2,4,6-trimethylphenyl)chromen-4-one
CID 252744
4-[(4-Tert-butyl-2-chlorophenoxy)methyl]benzoic acid
CID 155539294
6-Chloro-5,7-dimethyl-2-phenylchromen-4-one
CID 71739417

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(2,3,5-trimethylphenoxy)phenyl]ethanone?
The IUPAC name of 1-[3-chloro-4-(2,3,5-trimethylphenoxy)phenyl]ethanone (CID 63533846) is 1-[3-chloro-4-(2,3,5-trimethylphenoxy)phenyl]ethanone.
What is the SMILES notation for 1-[3-chloro-4-(2,3,5-trimethylphenoxy)phenyl]ethanone?
The canonical SMILES for 1-[3-chloro-4-(2,3,5-trimethylphenoxy)phenyl]ethanone is CC(=O)c1ccc(Oc2cc(C)cc(C)c2C)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-(2,3,5-trimethylphenoxy)phenyl]ethanone?
The InChIKey is MTQILMJQQFBTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO2/c1-10-7-11(2)12(3)17(8-10)20-16-6-5-14(13(4)19)9-15(16)18/h5-9H,1-4H3.
What are the key properties of 1-[3-chloro-4-(2,3,5-trimethylphenoxy)phenyl]ethanone?
1-[3-chloro-4-(2,3,5-trimethylphenoxy)phenyl]ethanone has a molecular weight of 288.77 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(2,3,5-trimethylphenoxy)phenyl]ethanone is sourced from PubChem (CID 63533846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).