2-[(3,4-dichlorophenyl)methyl]propanedioic acid

C10H8Cl2O4 — CID 69044923

IUPAC2-[(3,4-dichlorophenyl)methyl]propanedioic acid
SMILESO=C(O)C(Cc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C10H8Cl2O4/c11-7-2-1-5(4-8(7)12)3-6(9(13)14)10(15)16/h1-2,4,6H,3H2,(H,13,14)(H,15,16)
InChIKeyQJVOXJMVBWEEAR-UHFFFAOYSA-N
MW263.08 g/mol
LogP2.32
Rot. Bonds4

About 2-[(3,4-dichlorophenyl)methyl]propanedioic acid

2-[(3,4-dichlorophenyl)methyl]propanedioic acid (PubChem CID 69044923) has the molecular formula C10H8Cl2O4 and a molecular weight of 263.08 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl]propanedioic acid.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methyl]propanedioic acid
PubChem CID69044923
Molecular FormulaC10H8Cl2O4
Molecular Weight263.08 g/mol
Exact Mass261.98
IUPAC Name2-[(3,4-dichlorophenyl)methyl]propanedioic acid
SMILESO=C(O)C(Cc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C10H8Cl2O4/c11-7-2-1-5(4-8(7)12)3-6(9(13)14)10(15)16/h1-2,4,6H,3H2,(H,13,14)(H,15,16)
InChIKeyQJVOXJMVBWEEAR-UHFFFAOYSA-N
XLogP2.32
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.08
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(3,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 91666109
2,3-bis(3,4-dichlorophenyl)propanoic acid
CID 131874584
2-[(3-chloro-4-methoxyphenyl)methyl]propanedioic acid
CID 82121039
2-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
CID 60793915
2-[(2-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)propanoic acid
CID 60794085
2-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]propanedioic acid
CID 69046821
3-(3,4-dichlorophenyl)-2-(2-fluorophenyl)propanoic acid
CID 79439713
(2S)-2-(2-chlorophenoxy)-3-(3,4-dichlorophenyl)propanoic acid
CID 100540005
(2S)-2-butoxy-3-(3,4-dichlorophenyl)propanoic acid
CID 100540443
4-[1-(3,4-dichlorophenyl)propan-2-yloxy]-4-oxobutanoic acid
CID 11522358
(3S)-3-anilino-4-(3,4-dichlorophenyl)butanoic acid
CID 118438240
2-bromo-1-(3,4-dichlorophenyl)hexan-3-one
CID 62394460

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methyl]propanedioic acid?
The IUPAC name of 2-[(3,4-dichlorophenyl)methyl]propanedioic acid (CID 69044923) is 2-[(3,4-dichlorophenyl)methyl]propanedioic acid.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methyl]propanedioic acid?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methyl]propanedioic acid is O=C(O)C(Cc1ccc(Cl)c(Cl)c1)C(=O)O.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methyl]propanedioic acid?
The InChIKey is QJVOXJMVBWEEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2O4/c11-7-2-1-5(4-8(7)12)3-6(9(13)14)10(15)16/h1-2,4,6H,3H2,(H,13,14)(H,15,16).
What are the key properties of 2-[(3,4-dichlorophenyl)methyl]propanedioic acid?
2-[(3,4-dichlorophenyl)methyl]propanedioic acid has a molecular weight of 263.08 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methyl]propanedioic acid is sourced from PubChem (CID 69044923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).