2-[2-(4-chlorophenyl)propan-2-yl]propanedioic acid

C12H13ClO4 — CID 90150684

IUPAC2-[2-(4-chlorophenyl)propan-2-yl]propanedioic acid
SMILESCC(C)(c1ccc(Cl)cc1)C(C(=O)O)C(=O)O
InChIInChI=1S/C12H13ClO4/c1-12(2,9(10(14)15)11(16)17)7-3-5-8(13)6-4-7/h3-6,9H,1-2H3,(H,14,15)(H,16,17)
InChIKeySLIAYOGUBICPPJ-UHFFFAOYSA-N
MW256.69 g/mol
LogP2.40
Rot. Bonds4

About 2-[2-(4-chlorophenyl)propan-2-yl]propanedioic acid

2-[2-(4-chlorophenyl)propan-2-yl]propanedioic acid (PubChem CID 90150684) has the molecular formula C12H13ClO4 and a molecular weight of 256.69 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)propan-2-yl]propanedioic acid.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)propan-2-yl]propanedioic acid
PubChem CID90150684
Molecular FormulaC12H13ClO4
Molecular Weight256.69 g/mol
Exact Mass256.05
IUPAC Name2-[2-(4-chlorophenyl)propan-2-yl]propanedioic acid
SMILESCC(C)(c1ccc(Cl)cc1)C(C(=O)O)C(=O)O
InChIInChI=1S/C12H13ClO4/c1-12(2,9(10(14)15)11(16)17)7-3-5-8(13)6-4-7/h3-6,9H,1-2H3,(H,14,15)(H,16,17)
InChIKeySLIAYOGUBICPPJ-UHFFFAOYSA-N
XLogP2.40
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 52.40
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

(2S)-2-amino-3-(4-chlorophenyl)-3-methylbutanoic acid
CID 67539036
3-(4-chlorophenyl)-3-hydroxy-2-methylbutanoic acid
CID 62396227
2-(4-chlorophenyl)-2-hydroxypropanoic acid
CID 10013044
bis(1-tert-butyl-4-chlorobenzene);hydrate
CID 91871679
2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]propanoic acid
CID 110466165
2-[4-(4-chlorophenyl)phenyl]-2-methylpropanoic acid
CID 82039106
(2R)-2-(4-chlorophenyl)-2-(dimethylamino)propanoic acid
CID 51887906
3-[[2-(4-chlorophenyl)-2-methylpropyl]amino]-2-methylpropanoic acid
CID 115219650
(3R)-3-(4-chlorophenyl)-3-fluorobutan-2-one
CID 125488677
2-(4-chlorophenyl)-2-methylpropanamide;hydrochloride
CID 141041521
2-(4-chlorophenyl)-N,N,2-trimethylpropanamide
CID 71939020
2-[acetyl(propan-2-yl)amino]-2-(4-chlorophenyl)propanoic acid
CID 63703799

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)propan-2-yl]propanedioic acid?
The IUPAC name of 2-[2-(4-chlorophenyl)propan-2-yl]propanedioic acid (CID 90150684) is 2-[2-(4-chlorophenyl)propan-2-yl]propanedioic acid.
What is the SMILES notation for 2-[2-(4-chlorophenyl)propan-2-yl]propanedioic acid?
The canonical SMILES for 2-[2-(4-chlorophenyl)propan-2-yl]propanedioic acid is CC(C)(c1ccc(Cl)cc1)C(C(=O)O)C(=O)O.
What is the InChIKey of 2-[2-(4-chlorophenyl)propan-2-yl]propanedioic acid?
The InChIKey is SLIAYOGUBICPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO4/c1-12(2,9(10(14)15)11(16)17)7-3-5-8(13)6-4-7/h3-6,9H,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-[2-(4-chlorophenyl)propan-2-yl]propanedioic acid?
2-[2-(4-chlorophenyl)propan-2-yl]propanedioic acid has a molecular weight of 256.69 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)propan-2-yl]propanedioic acid is sourced from PubChem (CID 90150684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).