1-[4-chloro-3-[(2-methylpropan-2-yl)oxy]phenyl]ethanone

C12H15ClO2 — CID 59637041

IUPAC1-[4-chloro-3-[(2-methylpropan-2-yl)oxy]phenyl]ethanone
SMILESCC(=O)c1ccc(Cl)c(OC(C)(C)C)c1
InChIInChI=1S/C12H15ClO2/c1-8(14)9-5-6-10(13)11(7-9)15-12(2,3)4/h5-7H,1-4H3
InChIKeyTUOKDAPXZGFMJA-UHFFFAOYSA-N
MW226.70 g/mol
LogP3.72
Rot. Bonds2

About 1-[4-chloro-3-[(2-methylpropan-2-yl)oxy]phenyl]ethanone

1-[4-chloro-3-[(2-methylpropan-2-yl)oxy]phenyl]ethanone (PubChem CID 59637041) has the molecular formula C12H15ClO2 and a molecular weight of 226.70 g/mol. Its IUPAC name is 1-[4-chloro-3-[(2-methylpropan-2-yl)oxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-chloro-3-[(2-methylpropan-2-yl)oxy]phenyl]ethanone
PubChem CID59637041
Molecular FormulaC12H15ClO2
Molecular Weight226.70 g/mol
Exact Mass226.08
IUPAC Name1-[4-chloro-3-[(2-methylpropan-2-yl)oxy]phenyl]ethanone
SMILESCC(=O)c1ccc(Cl)c(OC(C)(C)C)c1
InChIInChI=1S/C12H15ClO2/c1-8(14)9-5-6-10(13)11(7-9)15-12(2,3)4/h5-7H,1-4H3
InChIKeyTUOKDAPXZGFMJA-UHFFFAOYSA-N
XLogP3.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.70
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chloro-3-methoxyphenyl)ethanone
CID 18699227
1-[4-methoxy-3-[(2-methylpropan-2-yl)oxy]phenyl]ethanone
CID 117052432
(5-acetyl-2-chlorophenoxy)boronic acid
CID 142734077
tert-butyl N-(5-acetyl-2-chlorophenoxy)carbamate;methyl N-(5-acetyl-2-chlorophenoxy)carbamate
CID 157292901
1-[3-chloro-4-(4,4-dimethylpentoxy)phenyl]ethanone
CID 114209497
1-[3-chloro-4-(2,5-dichlorophenoxy)phenyl]ethanone
CID 63533407
1-(4-chloro-3-methylphenyl)ethanone;ethane
CID 143383173
1-[4-chloro-3-(2-methoxyethylamino)phenyl]ethanone
CID 82535653
2-(4-acetyl-2-chlorophenoxy)acetic acid
CID 13400547
4-fluoro-3-[(2-methylpropan-2-yl)oxy]benzoic acid
CID 131617153
1-chloro-2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)benzene
CID 166607807
1-(4-chloro-3-propan-2-ylphenyl)ethanone
CID 58358949

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-[(2-methylpropan-2-yl)oxy]phenyl]ethanone?
The IUPAC name of 1-[4-chloro-3-[(2-methylpropan-2-yl)oxy]phenyl]ethanone (CID 59637041) is 1-[4-chloro-3-[(2-methylpropan-2-yl)oxy]phenyl]ethanone.
What is the SMILES notation for 1-[4-chloro-3-[(2-methylpropan-2-yl)oxy]phenyl]ethanone?
The canonical SMILES for 1-[4-chloro-3-[(2-methylpropan-2-yl)oxy]phenyl]ethanone is CC(=O)c1ccc(Cl)c(OC(C)(C)C)c1.
What is the InChIKey of 1-[4-chloro-3-[(2-methylpropan-2-yl)oxy]phenyl]ethanone?
The InChIKey is TUOKDAPXZGFMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2/c1-8(14)9-5-6-10(13)11(7-9)15-12(2,3)4/h5-7H,1-4H3.
What are the key properties of 1-[4-chloro-3-[(2-methylpropan-2-yl)oxy]phenyl]ethanone?
1-[4-chloro-3-[(2-methylpropan-2-yl)oxy]phenyl]ethanone has a molecular weight of 226.70 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-[(2-methylpropan-2-yl)oxy]phenyl]ethanone is sourced from PubChem (CID 59637041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).