3-(3,5-dichloro-4-methoxyphenyl)-2-oxopropanoic acid

C10H8Cl2O4 — CID 82629782

IUPAC3-(3,5-dichloro-4-methoxyphenyl)-2-oxopropanoic acid
SMILESCOc1c(Cl)cc(CC(=O)C(=O)O)cc1Cl
InChIInChI=1S/C10H8Cl2O4/c1-16-9-6(11)2-5(3-7(9)12)4-8(13)10(14)15/h2-3H,4H2,1H3,(H,14,15)
InChIKeyUCMKWGGTTNNEHF-UHFFFAOYSA-N
MW263.08 g/mol
LogP2.20
Rot. Bonds4

About 3-(3,5-dichloro-4-methoxyphenyl)-2-oxopropanoic acid

3-(3,5-dichloro-4-methoxyphenyl)-2-oxopropanoic acid (PubChem CID 82629782) has the molecular formula C10H8Cl2O4 and a molecular weight of 263.08 g/mol. Its IUPAC name is 3-(3,5-dichloro-4-methoxyphenyl)-2-oxopropanoic acid.

Molecular Properties

Compound Name3-(3,5-dichloro-4-methoxyphenyl)-2-oxopropanoic acid
PubChem CID82629782
Molecular FormulaC10H8Cl2O4
Molecular Weight263.08 g/mol
Exact Mass261.98
IUPAC Name3-(3,5-dichloro-4-methoxyphenyl)-2-oxopropanoic acid
SMILESCOc1c(Cl)cc(CC(=O)C(=O)O)cc1Cl
InChIInChI=1S/C10H8Cl2O4/c1-16-9-6(11)2-5(3-7(9)12)4-8(13)10(14)15/h2-3H,4H2,1H3,(H,14,15)
InChIKeyUCMKWGGTTNNEHF-UHFFFAOYSA-N
XLogP2.20
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.08
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-(3,5-dichlorophenyl)-2-oxopropanoic acid
CID 60790009
5-(3,5-dichloro-4-methoxyphenyl)-4-methylpentan-2-one
CID 83928629
3-(3-chloro-2-methoxy-6-nitrophenyl)-2-oxopropanoic acid
CID 21396322
2-[(3,5-dichloro-4-methoxybenzoyl)amino]oxyacetic acid
CID 63912530
2-(3-chloro-5-ethyl-2-methoxyphenyl)propanoic acid
CID 83899438
1-(3-chloro-5-ethyl-2-methoxyphenyl)ethanone
CID 83885932
2-(3,5-dichloro-2-methoxyphenyl)-2-oxoacetic acid
CID 82296770
2-[1-(3,5-dichloro-4-methoxyphenyl)propan-2-yl]cyclopropane-1-carboxylic acid
CID 83928708
3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-oxopropanoic acid
CID 43444874
5-(3,5-dichloro-4-methoxyphenyl)-5-oxopentanoic acid
CID 19348271
2-[(3,5-dichloro-4-methoxybenzoyl)amino]acetic acid
CID 43354480
2-(4-amino-3-chloro-5-methoxyphenyl)acetic acid
CID 91620100

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichloro-4-methoxyphenyl)-2-oxopropanoic acid?
The IUPAC name of 3-(3,5-dichloro-4-methoxyphenyl)-2-oxopropanoic acid (CID 82629782) is 3-(3,5-dichloro-4-methoxyphenyl)-2-oxopropanoic acid.
What is the SMILES notation for 3-(3,5-dichloro-4-methoxyphenyl)-2-oxopropanoic acid?
The canonical SMILES for 3-(3,5-dichloro-4-methoxyphenyl)-2-oxopropanoic acid is COc1c(Cl)cc(CC(=O)C(=O)O)cc1Cl.
What is the InChIKey of 3-(3,5-dichloro-4-methoxyphenyl)-2-oxopropanoic acid?
The InChIKey is UCMKWGGTTNNEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2O4/c1-16-9-6(11)2-5(3-7(9)12)4-8(13)10(14)15/h2-3H,4H2,1H3,(H,14,15).
What are the key properties of 3-(3,5-dichloro-4-methoxyphenyl)-2-oxopropanoic acid?
3-(3,5-dichloro-4-methoxyphenyl)-2-oxopropanoic acid has a molecular weight of 263.08 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichloro-4-methoxyphenyl)-2-oxopropanoic acid is sourced from PubChem (CID 82629782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).