2-[(2,6-dichlorophenyl)methylidene]-3-oxo-5-phenylpentanoic acid

C18H14Cl2O3 — CID 150605273

IUPAC2-[(2,6-dichlorophenyl)methylidene]-3-oxo-5-phenylpentanoic acid
SMILESO=C(O)C(=Cc1c(Cl)cccc1Cl)C(=O)CCc1ccccc1
InChIInChI=1S/C18H14Cl2O3/c19-15-7-4-8-16(20)13(15)11-14(18(22)23)17(21)10-9-12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H,22,23)
InChIKeyISSWSNUSMUPGAH-UHFFFAOYSA-N
MW349.21 g/mol
LogP4.66
Rot. Bonds6

About 2-[(2,6-dichlorophenyl)methylidene]-3-oxo-5-phenylpentanoic acid

2-[(2,6-dichlorophenyl)methylidene]-3-oxo-5-phenylpentanoic acid (PubChem CID 150605273) has the molecular formula C18H14Cl2O3 and a molecular weight of 349.21 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methylidene]-3-oxo-5-phenylpentanoic acid.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methylidene]-3-oxo-5-phenylpentanoic acid
PubChem CID150605273
Molecular FormulaC18H14Cl2O3
Molecular Weight349.21 g/mol
Exact Mass348.03
IUPAC Name2-[(2,6-dichlorophenyl)methylidene]-3-oxo-5-phenylpentanoic acid
SMILESO=C(O)C(=Cc1c(Cl)cccc1Cl)C(=O)CCc1ccccc1
InChIInChI=1S/C18H14Cl2O3/c19-15-7-4-8-16(20)13(15)11-14(18(22)23)17(21)10-9-12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H,22,23)
InChIKeyISSWSNUSMUPGAH-UHFFFAOYSA-N
XLogP4.66
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.21
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methylidene]-3-oxo-5-phenylpentanoic acid?
The IUPAC name of 2-[(2,6-dichlorophenyl)methylidene]-3-oxo-5-phenylpentanoic acid (CID 150605273) is 2-[(2,6-dichlorophenyl)methylidene]-3-oxo-5-phenylpentanoic acid.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methylidene]-3-oxo-5-phenylpentanoic acid?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methylidene]-3-oxo-5-phenylpentanoic acid is O=C(O)C(=Cc1c(Cl)cccc1Cl)C(=O)CCc1ccccc1.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methylidene]-3-oxo-5-phenylpentanoic acid?
The InChIKey is ISSWSNUSMUPGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2O3/c19-15-7-4-8-16(20)13(15)11-14(18(22)23)17(21)10-9-12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H,22,23).
What are the key properties of 2-[(2,6-dichlorophenyl)methylidene]-3-oxo-5-phenylpentanoic acid?
2-[(2,6-dichlorophenyl)methylidene]-3-oxo-5-phenylpentanoic acid has a molecular weight of 349.21 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methylidene]-3-oxo-5-phenylpentanoic acid is sourced from PubChem (CID 150605273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).