2-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioic acid

C18H15ClO5 — CID 67292277

IUPAC2-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioic acid
SMILESO=C(CC(c1ccc(Cl)cc1)C(C(=O)O)C(=O)O)c1ccccc1
InChIInChI=1S/C18H15ClO5/c19-13-8-6-11(7-9-13)14(16(17(21)22)18(23)24)10-15(20)12-4-2-1-3-5-12/h1-9,14,16H,10H2,(H,21,22)(H,23,24)
InChIKeyZSEUDXKRAOIMJQ-UHFFFAOYSA-N
MW346.77 g/mol
LogP3.48
Rot. Bonds7

About 2-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioic acid

2-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioic acid (PubChem CID 67292277) has the molecular formula C18H15ClO5 and a molecular weight of 346.77 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioic acid.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioic acid
PubChem CID67292277
Molecular FormulaC18H15ClO5
Molecular Weight346.77 g/mol
Exact Mass346.06
IUPAC Name2-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioic acid
SMILESO=C(CC(c1ccc(Cl)cc1)C(C(=O)O)C(=O)O)c1ccccc1
InChIInChI=1S/C18H15ClO5/c19-13-8-6-11(7-9-13)14(16(17(21)22)18(23)24)10-15(20)12-4-2-1-3-5-12/h1-9,14,16H,10H2,(H,21,22)(H,23,24)
InChIKeyZSEUDXKRAOIMJQ-UHFFFAOYSA-N
XLogP3.48
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.77
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3-chlorophenyl)-3-oxo-1-phenylpropyl]propanedioic acid
CID 66759629
(2R)-2-(4-chlorophenyl)-4-oxo-4-phenylbutanoic acid
CID 1483936
dipropan-2-yl 2-[(1S)-1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate
CID 132527286
3-(4-chlorophenyl)-3-hydroxy-1-phenylpropan-1-one
CID 11032650
1-(4-chlorophenyl)-3-oxo-3-phenylpropane-1-sulfonic acid
CID 58077556
3-(4-chlorophenyl)-3-(hydroxyamino)-1-phenylpropan-1-one
CID 15639390
(2R)-2-(4-chlorophenyl)-4-oxo-4-phenylbutanoate
CID 6987093
3-(4-chlorophenyl)-1-phenylpentan-1-one
CID 11391641
2-[(1S)-1-(4-chlorophenyl)propyl]propanedioic acid
CID 902051
2-[1-(4-chlorophenyl)propyl]propanedioic acid
CID 3442135
(2R)-1-(4-chlorophenyl)-2,4-diphenylbutane-1,4-dione
CID 135053959
ethyl 3-(4-chlorophenyl)-5-oxo-5-phenylpentanoate
CID 11695630

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioic acid?
The IUPAC name of 2-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioic acid (CID 67292277) is 2-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioic acid.
What is the SMILES notation for 2-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioic acid?
The canonical SMILES for 2-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioic acid is O=C(CC(c1ccc(Cl)cc1)C(C(=O)O)C(=O)O)c1ccccc1.
What is the InChIKey of 2-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioic acid?
The InChIKey is ZSEUDXKRAOIMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClO5/c19-13-8-6-11(7-9-13)14(16(17(21)22)18(23)24)10-15(20)12-4-2-1-3-5-12/h1-9,14,16H,10H2,(H,21,22)(H,23,24).
What are the key properties of 2-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioic acid?
2-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioic acid has a molecular weight of 346.77 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioic acid is sourced from PubChem (CID 67292277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).