4-(3,5-dichloro-4-methylphenyl)-2-methoxy-4-oxobutanoic acid

C12H12Cl2O4 — CID 13420313

IUPAC4-(3,5-dichloro-4-methylphenyl)-2-methoxy-4-oxobutanoic acid
SMILESCOC(CC(=O)c1cc(Cl)c(C)c(Cl)c1)C(=O)O
InChIInChI=1S/C12H12Cl2O4/c1-6-8(13)3-7(4-9(6)14)10(15)5-11(18-2)12(16)17/h3-4,11H,5H2,1-2H3,(H,16,17)
InChIKeyBZFCRJZEVUXHPI-UHFFFAOYSA-N
MW291.13 g/mol
LogP2.97
Rot. Bonds5

About 4-(3,5-dichloro-4-methylphenyl)-2-methoxy-4-oxobutanoic acid

4-(3,5-dichloro-4-methylphenyl)-2-methoxy-4-oxobutanoic acid (PubChem CID 13420313) has the molecular formula C12H12Cl2O4 and a molecular weight of 291.13 g/mol. Its IUPAC name is 4-(3,5-dichloro-4-methylphenyl)-2-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3,5-dichloro-4-methylphenyl)-2-methoxy-4-oxobutanoic acid
PubChem CID13420313
Molecular FormulaC12H12Cl2O4
Molecular Weight291.13 g/mol
Exact Mass290.01
IUPAC Name4-(3,5-dichloro-4-methylphenyl)-2-methoxy-4-oxobutanoic acid
SMILESCOC(CC(=O)c1cc(Cl)c(C)c(Cl)c1)C(=O)O
InChIInChI=1S/C12H12Cl2O4/c1-6-8(13)3-7(4-9(6)14)10(15)5-11(18-2)12(16)17/h3-4,11H,5H2,1-2H3,(H,16,17)
InChIKeyBZFCRJZEVUXHPI-UHFFFAOYSA-N
XLogP2.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.13
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methoxy-4-oxo-4-phenylbutanoic acid;vanadium
CID 157458679
4-(3,4-difluorophenyl)-2-methoxy-4-oxobutanoic acid
CID 10444483
methyl 4-(3,5-difluorophenyl)-2-methoxy-4-oxobutanoate
CID 171935532
3-[(3-chloro-4-methylbenzoyl)amino]-2-methoxypropanoic acid
CID 114144324
2-methoxy-1,4-diphenylbutane-1,4-dione
CID 11459858
(2S)-3-(2,4-dichlorophenyl)-2-methoxypropanoic acid
CID 99924303
4-(4-methoxy-3,5-dimethylphenyl)-2-methyl-4-oxobutanoic acid
CID 116918457
1-(3-chloro-4-methoxyphenyl)-3-methylbutan-1-one
CID 43161730
methyl 2-(3,5-dichloro-4-methylphenyl)acetate
CID 121228410
(2R)-3-hydroxy-2-methoxypropanoic acid
CID 20849197
methyl 3-chloro-5-hydroxy-4-methylbenzoate
CID 10241910
methyl (3S)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoate
CID 97293310

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dichloro-4-methylphenyl)-2-methoxy-4-oxobutanoic acid?
The IUPAC name of 4-(3,5-dichloro-4-methylphenyl)-2-methoxy-4-oxobutanoic acid (CID 13420313) is 4-(3,5-dichloro-4-methylphenyl)-2-methoxy-4-oxobutanoic acid.
What is the SMILES notation for 4-(3,5-dichloro-4-methylphenyl)-2-methoxy-4-oxobutanoic acid?
The canonical SMILES for 4-(3,5-dichloro-4-methylphenyl)-2-methoxy-4-oxobutanoic acid is COC(CC(=O)c1cc(Cl)c(C)c(Cl)c1)C(=O)O.
What is the InChIKey of 4-(3,5-dichloro-4-methylphenyl)-2-methoxy-4-oxobutanoic acid?
The InChIKey is BZFCRJZEVUXHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2O4/c1-6-8(13)3-7(4-9(6)14)10(15)5-11(18-2)12(16)17/h3-4,11H,5H2,1-2H3,(H,16,17).
What are the key properties of 4-(3,5-dichloro-4-methylphenyl)-2-methoxy-4-oxobutanoic acid?
4-(3,5-dichloro-4-methylphenyl)-2-methoxy-4-oxobutanoic acid has a molecular weight of 291.13 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dichloro-4-methylphenyl)-2-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 13420313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).