2-chloro-2-[(4-chlorophenyl)methyl]propanedioic acid

C10H8Cl2O4 — CID 122378563

IUPAC2-chloro-2-[(4-chlorophenyl)methyl]propanedioic acid
SMILESO=C(O)C(Cl)(Cc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C10H8Cl2O4/c11-7-3-1-6(2-4-7)5-10(12,8(13)14)9(15)16/h1-4H,5H2,(H,13,14)(H,15,16)
InChIKeyIRFXFSNHLWVIPC-UHFFFAOYSA-N
MW263.08 g/mol
LogP2.03
Rot. Bonds4

About 2-chloro-2-[(4-chlorophenyl)methyl]propanedioic acid

2-chloro-2-[(4-chlorophenyl)methyl]propanedioic acid (PubChem CID 122378563) has the molecular formula C10H8Cl2O4 and a molecular weight of 263.08 g/mol. Its IUPAC name is 2-chloro-2-[(4-chlorophenyl)methyl]propanedioic acid.

Molecular Properties

Compound Name2-chloro-2-[(4-chlorophenyl)methyl]propanedioic acid
PubChem CID122378563
Molecular FormulaC10H8Cl2O4
Molecular Weight263.08 g/mol
Exact Mass261.98
IUPAC Name2-chloro-2-[(4-chlorophenyl)methyl]propanedioic acid
SMILESO=C(O)C(Cl)(Cc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C10H8Cl2O4/c11-7-3-1-6(2-4-7)5-10(12,8(13)14)9(15)16/h1-4H,5H2,(H,13,14)(H,15,16)
InChIKeyIRFXFSNHLWVIPC-UHFFFAOYSA-N
XLogP2.03
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 ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-(4-chlorophenyl)-2-hydroxy-2-methylpropanoic acid
CID 130693679
(2S)-2-amino-2-[(4-chlorophenyl)methyl]butanoic acid
CID 70178443
3-(4-chlorophenyl)-2-methyl-2-(methylamino)propanoic acid
CID 24978280
2-[(4-chlorophenyl)methyl]-2-fluoropropane-1,3-diol
CID 122239719
2,2,3-tris(4-chlorophenyl)propanoyl chloride
CID 54259646
1-chloro-4-(2-chloro-2-methylpropyl)benzene
CID 82026569
2-[(4-chlorophenyl)methyl]-2-fluoropropane-1,3-diamine
CID 122239721
1-[(4-chlorophenyl)methyl]-1-methylhydrazine;2,2,2-trifluoroacetic acid
CID 24798854
2-[(4-chlorophenyl)methylsulfinyl]-2,2-difluoroacetic acid
CID 114790846
1,3-bis(4-chlorophenyl)propan-2-one
CID 11097890
[4-(2-amino-2-hydroxybutyl)phenyl]-(4-chlorophenyl)methanone
CID 22373683
2-chloro-4-(4-chlorophenyl)-2-methylbutanamide
CID 67225206

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-[(4-chlorophenyl)methyl]propanedioic acid?
The IUPAC name of 2-chloro-2-[(4-chlorophenyl)methyl]propanedioic acid (CID 122378563) is 2-chloro-2-[(4-chlorophenyl)methyl]propanedioic acid.
What is the SMILES notation for 2-chloro-2-[(4-chlorophenyl)methyl]propanedioic acid?
The canonical SMILES for 2-chloro-2-[(4-chlorophenyl)methyl]propanedioic acid is O=C(O)C(Cl)(Cc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 2-chloro-2-[(4-chlorophenyl)methyl]propanedioic acid?
The InChIKey is IRFXFSNHLWVIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2O4/c11-7-3-1-6(2-4-7)5-10(12,8(13)14)9(15)16/h1-4H,5H2,(H,13,14)(H,15,16).
What are the key properties of 2-chloro-2-[(4-chlorophenyl)methyl]propanedioic acid?
2-chloro-2-[(4-chlorophenyl)methyl]propanedioic acid has a molecular weight of 263.08 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-[(4-chlorophenyl)methyl]propanedioic acid is sourced from PubChem (CID 122378563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).