4-(2-chloro-4-methoxy-3-methylphenyl)-4-oxobutanoic acid

C12H13ClO4 — CID 21483945

IUPAC4-(2-chloro-4-methoxy-3-methylphenyl)-4-oxobutanoic acid
SMILESCOc1ccc(C(=O)CCC(=O)O)c(Cl)c1C
InChIInChI=1S/C12H13ClO4/c1-7-10(17-2)5-3-8(12(7)13)9(14)4-6-11(15)16/h3,5H,4,6H2,1-2H3,(H,15,16)
InChIKeyHQLNQXKXDSICAJ-UHFFFAOYSA-N
MW256.68 g/mol
LogP2.70
Rot. Bonds5

About 4-(2-chloro-4-methoxy-3-methylphenyl)-4-oxobutanoic acid

4-(2-chloro-4-methoxy-3-methylphenyl)-4-oxobutanoic acid (PubChem CID 21483945) has the molecular formula C12H13ClO4 and a molecular weight of 256.68 g/mol. Its IUPAC name is 4-(2-chloro-4-methoxy-3-methylphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-chloro-4-methoxy-3-methylphenyl)-4-oxobutanoic acid
PubChem CID21483945
Molecular FormulaC12H13ClO4
Molecular Weight256.68 g/mol
Exact Mass256.05
IUPAC Name4-(2-chloro-4-methoxy-3-methylphenyl)-4-oxobutanoic acid
SMILESCOc1ccc(C(=O)CCC(=O)O)c(Cl)c1C
InChIInChI=1S/C12H13ClO4/c1-7-10(17-2)5-3-8(12(7)13)9(14)4-6-11(15)16/h3,5H,4,6H2,1-2H3,(H,15,16)
InChIKeyHQLNQXKXDSICAJ-UHFFFAOYSA-N
XLogP2.70
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.68
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-chloro-4-methoxy-3-methylbenzoate
CID 164892224
4-(2-methoxy-4,5-dimethylphenyl)-4-oxobutanoic acid
CID 82049173
methyl 4-(2-chloro-3,4-dimethoxyphenyl)-4-oxobutanoate
CID 63631326
4-(2-methoxy-4-sulfanylphenyl)-4-oxobutanoic acid
CID 19884844
4-(4-fluoro-2-methoxyphenyl)-4-oxobutanoic acid
CID 177184211
4-(2,3-dihydroxy-5-methoxy-4-methylphenyl)-4-oxobutanoic acid
CID 162958445
1-(3-chloro-4-methoxy-2-methylphenyl)ethanone
CID 171007729
2-(2-hydroxyethylamino)ethanol;4-(4-methoxynaphthalen-1-yl)-4-oxobutanoic acid
CID 71587270
1-(2-hydroxy-4-methoxy-3-methylphenyl)butan-1-one
CID 13287046
4-[2-methoxy-5-(trifluoromethyl)phenyl]-4-oxobutanoic acid
CID 82262810
3-(4-methoxy-2,3-dimethylphenyl)-3-oxopropanal
CID 82470279
2-amino-1-(4-methoxy-2,3-dimethylphenyl)ethanone
CID 82281637

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-methoxy-3-methylphenyl)-4-oxobutanoic acid?
The IUPAC name of 4-(2-chloro-4-methoxy-3-methylphenyl)-4-oxobutanoic acid (CID 21483945) is 4-(2-chloro-4-methoxy-3-methylphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-chloro-4-methoxy-3-methylphenyl)-4-oxobutanoic acid?
The canonical SMILES for 4-(2-chloro-4-methoxy-3-methylphenyl)-4-oxobutanoic acid is COc1ccc(C(=O)CCC(=O)O)c(Cl)c1C.
What is the InChIKey of 4-(2-chloro-4-methoxy-3-methylphenyl)-4-oxobutanoic acid?
The InChIKey is HQLNQXKXDSICAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO4/c1-7-10(17-2)5-3-8(12(7)13)9(14)4-6-11(15)16/h3,5H,4,6H2,1-2H3,(H,15,16).
What are the key properties of 4-(2-chloro-4-methoxy-3-methylphenyl)-4-oxobutanoic acid?
4-(2-chloro-4-methoxy-3-methylphenyl)-4-oxobutanoic acid has a molecular weight of 256.68 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-methoxy-3-methylphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 21483945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).