(2E)-2-[(2-chlorophenyl)methylidene]-4,5-dihydroxy-3H-inden-1-one

C16H11ClO3 — CID 75361865

IUPAC(2E)-2-[(2-chlorophenyl)methylidene]-4,5-dihydroxy-3H-inden-1-one
SMILESO=C1/C(=C/c2ccccc2Cl)Cc2c1ccc(O)c2O
InChIInChI=1S/C16H11ClO3/c17-13-4-2-1-3-9(13)7-10-8-12-11(15(10)19)5-6-14(18)16(12)20/h1-7,18,20H,8H2/b10-7+
InChIKeyRZHAXEVXNNMPER-JXMROGBWSA-N
MW286.71 g/mol
LogP3.57
Rot. Bonds1

About (2E)-2-[(2-chlorophenyl)methylidene]-4,5-dihydroxy-3H-inden-1-one

(2E)-2-[(2-chlorophenyl)methylidene]-4,5-dihydroxy-3H-inden-1-one (PubChem CID 75361865) has the molecular formula C16H11ClO3 and a molecular weight of 286.71 g/mol. Its IUPAC name is (2E)-2-[(2-chlorophenyl)methylidene]-4,5-dihydroxy-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-2-[(2-chlorophenyl)methylidene]-4,5-dihydroxy-3H-inden-1-one
PubChem CID75361865
Molecular FormulaC16H11ClO3
Molecular Weight286.71 g/mol
Exact Mass286.04
IUPAC Name(2E)-2-[(2-chlorophenyl)methylidene]-4,5-dihydroxy-3H-inden-1-one
SMILESO=C1/C(=C/c2ccccc2Cl)Cc2c1ccc(O)c2O
InChIInChI=1S/C16H11ClO3/c17-13-4-2-1-3-9(13)7-10-8-12-11(15(10)19)5-6-14(18)16(12)20/h1-7,18,20H,8H2/b10-7+
InChIKeyRZHAXEVXNNMPER-JXMROGBWSA-N
XLogP3.57
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2-chlorophenyl)methylidene]-4,5-dihydroxy-3H-inden-1-one?
The IUPAC name of (2E)-2-[(2-chlorophenyl)methylidene]-4,5-dihydroxy-3H-inden-1-one (CID 75361865) is (2E)-2-[(2-chlorophenyl)methylidene]-4,5-dihydroxy-3H-inden-1-one.
What is the SMILES notation for (2E)-2-[(2-chlorophenyl)methylidene]-4,5-dihydroxy-3H-inden-1-one?
The canonical SMILES for (2E)-2-[(2-chlorophenyl)methylidene]-4,5-dihydroxy-3H-inden-1-one is O=C1/C(=C/c2ccccc2Cl)Cc2c1ccc(O)c2O.
What is the InChIKey of (2E)-2-[(2-chlorophenyl)methylidene]-4,5-dihydroxy-3H-inden-1-one?
The InChIKey is RZHAXEVXNNMPER-JXMROGBWSA-N. The full InChI is InChI=1S/C16H11ClO3/c17-13-4-2-1-3-9(13)7-10-8-12-11(15(10)19)5-6-14(18)16(12)20/h1-7,18,20H,8H2/b10-7+.
What are the key properties of (2E)-2-[(2-chlorophenyl)methylidene]-4,5-dihydroxy-3H-inden-1-one?
(2E)-2-[(2-chlorophenyl)methylidene]-4,5-dihydroxy-3H-inden-1-one has a molecular weight of 286.71 g/mol, XLogP of 3.57, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2-chlorophenyl)methylidene]-4,5-dihydroxy-3H-inden-1-one is sourced from PubChem (CID 75361865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).