2-[(2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-1H-inden-5-yl]propanoic acid

C19H15ClO3 — CID 12565699

IUPAC2-[(2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-1H-inden-5-yl]propanoic acid
SMILESCC(C(=O)O)c1ccc2c(c1)C(=O)/C(=C/c1ccc(Cl)cc1)C2
InChIInChI=1S/C19H15ClO3/c1-11(19(22)23)13-4-5-14-9-15(18(21)17(14)10-13)8-12-2-6-16(20)7-3-12/h2-8,10-11H,9H2,1H3,(H,22,23)/b15-8+
InChIKeyAFTZJZBYTAAJPL-OVCLIPMQSA-N
MW326.78 g/mol
LogP4.35
Rot. Bonds3

About 2-[(2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-1H-inden-5-yl]propanoic acid

2-[(2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-1H-inden-5-yl]propanoic acid (PubChem CID 12565699) has the molecular formula C19H15ClO3 and a molecular weight of 326.78 g/mol. Its IUPAC name is 2-[(2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-1H-inden-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[(2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-1H-inden-5-yl]propanoic acid
PubChem CID12565699
Molecular FormulaC19H15ClO3
Molecular Weight326.78 g/mol
Exact Mass326.07
IUPAC Name2-[(2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-1H-inden-5-yl]propanoic acid
SMILESCC(C(=O)O)c1ccc2c(c1)C(=O)/C(=C/c1ccc(Cl)cc1)C2
InChIInChI=1S/C19H15ClO3/c1-11(19(22)23)13-4-5-14-9-15(18(21)17(14)10-13)8-12-2-6-16(20)7-3-12/h2-8,10-11H,9H2,1H3,(H,22,23)/b15-8+
InChIKeyAFTZJZBYTAAJPL-OVCLIPMQSA-N
XLogP4.35
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-1H-inden-5-yl]propanoic acid?
The IUPAC name of 2-[(2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-1H-inden-5-yl]propanoic acid (CID 12565699) is 2-[(2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-1H-inden-5-yl]propanoic acid.
What is the SMILES notation for 2-[(2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-1H-inden-5-yl]propanoic acid?
The canonical SMILES for 2-[(2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-1H-inden-5-yl]propanoic acid is CC(C(=O)O)c1ccc2c(c1)C(=O)/C(=C/c1ccc(Cl)cc1)C2.
What is the InChIKey of 2-[(2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-1H-inden-5-yl]propanoic acid?
The InChIKey is AFTZJZBYTAAJPL-OVCLIPMQSA-N. The full InChI is InChI=1S/C19H15ClO3/c1-11(19(22)23)13-4-5-14-9-15(18(21)17(14)10-13)8-12-2-6-16(20)7-3-12/h2-8,10-11H,9H2,1H3,(H,22,23)/b15-8+.
What are the key properties of 2-[(2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-1H-inden-5-yl]propanoic acid?
2-[(2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-1H-inden-5-yl]propanoic acid has a molecular weight of 326.78 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-1H-inden-5-yl]propanoic acid is sourced from PubChem (CID 12565699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).