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

C18H15ClO5 — CID 66759629

IUPAC2-[3-(3-chlorophenyl)-3-oxo-1-phenylpropyl]propanedioic acid
SMILESO=C(CC(c1ccccc1)C(C(=O)O)C(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C18H15ClO5/c19-13-8-4-7-12(9-13)15(20)10-14(11-5-2-1-3-6-11)16(17(21)22)18(23)24/h1-9,14,16H,10H2,(H,21,22)(H,23,24)
InChIKeyJBSHWTJXPVSJSB-UHFFFAOYSA-N
MW346.77 g/mol
LogP3.48
Rot. Bonds7

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

2-[3-(3-chlorophenyl)-3-oxo-1-phenylpropyl]propanedioic acid (PubChem CID 66759629) has the molecular formula C18H15ClO5 and a molecular weight of 346.77 g/mol. Its IUPAC name is 2-[3-(3-chlorophenyl)-3-oxo-1-phenylpropyl]propanedioic acid.

Molecular Properties

Compound Name2-[3-(3-chlorophenyl)-3-oxo-1-phenylpropyl]propanedioic acid
PubChem CID66759629
Molecular FormulaC18H15ClO5
Molecular Weight346.77 g/mol
Exact Mass346.06
IUPAC Name2-[3-(3-chlorophenyl)-3-oxo-1-phenylpropyl]propanedioic acid
SMILESO=C(CC(c1ccccc1)C(C(=O)O)C(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C18H15ClO5/c19-13-8-4-7-12(9-13)15(20)10-14(11-5-2-1-3-6-11)16(17(21)22)18(23)24/h1-9,14,16H,10H2,(H,21,22)(H,23,24)
InChIKeyJBSHWTJXPVSJSB-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-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioic acid
CID 67292277
(3S)-3-(3-chlorophenyl)-1-phenylpentan-1-one
CID 58517183
N-[1-(3-chlorophenyl)-3-oxo-3-phenylpropyl]acetamide
CID 86045214
1-(3-chlorophenyl)butane-1,3-dione
CID 15256966
2-(chloroamino)-1-(3-chlorophenyl)ethanone
CID 126496293
(2S)-2-[(1R)-3-(3-chlorophenyl)-3-oxo-1-phenylpropyl]cyclohexan-1-one
CID 102230840
benzoic acid;3-chlorobenzoic acid
CID 162034638
2-(benzenesulfinyl)-1-(3-chlorophenyl)ethanone
CID 64636282
2-(3-chlorophenyl)-2-oxoethanesulfonic acid
CID 115040558
dipropan-2-yl 2-[(1S)-1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate
CID 132527286
(3R)-3-(3-chlorophenyl)-1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-one
CID 71568130
2-bromo-1,3,5-triphenylpentane-1,5-dione
CID 13250146

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chlorophenyl)-3-oxo-1-phenylpropyl]propanedioic acid?
The IUPAC name of 2-[3-(3-chlorophenyl)-3-oxo-1-phenylpropyl]propanedioic acid (CID 66759629) is 2-[3-(3-chlorophenyl)-3-oxo-1-phenylpropyl]propanedioic acid.
What is the SMILES notation for 2-[3-(3-chlorophenyl)-3-oxo-1-phenylpropyl]propanedioic acid?
The canonical SMILES for 2-[3-(3-chlorophenyl)-3-oxo-1-phenylpropyl]propanedioic acid is O=C(CC(c1ccccc1)C(C(=O)O)C(=O)O)c1cccc(Cl)c1.
What is the InChIKey of 2-[3-(3-chlorophenyl)-3-oxo-1-phenylpropyl]propanedioic acid?
The InChIKey is JBSHWTJXPVSJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClO5/c19-13-8-4-7-12(9-13)15(20)10-14(11-5-2-1-3-6-11)16(17(21)22)18(23)24/h1-9,14,16H,10H2,(H,21,22)(H,23,24).
What are the key properties of 2-[3-(3-chlorophenyl)-3-oxo-1-phenylpropyl]propanedioic acid?
2-[3-(3-chlorophenyl)-3-oxo-1-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-[3-(3-chlorophenyl)-3-oxo-1-phenylpropyl]propanedioic acid is sourced from PubChem (CID 66759629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).