(2E)-2-[(3-chloro-4-hydroxyphenyl)methylidene]-4-hydroxy-3H-inden-1-one

C16H11ClO3 — CID 52771967

IUPAC(2E)-2-[(3-chloro-4-hydroxyphenyl)methylidene]-4-hydroxy-3H-inden-1-one
SMILESO=C1/C(=C/c2ccc(O)c(Cl)c2)Cc2c(O)cccc21
InChIInChI=1S/C16H11ClO3/c17-13-7-9(4-5-15(13)19)6-10-8-12-11(16(10)20)2-1-3-14(12)18/h1-7,18-19H,8H2/b10-6+
InChIKeyAKNNXPNHYVZXTE-UXBLZVDNSA-N
MW286.71 g/mol
LogP3.57
Rot. Bonds1

About (2E)-2-[(3-chloro-4-hydroxyphenyl)methylidene]-4-hydroxy-3H-inden-1-one

(2E)-2-[(3-chloro-4-hydroxyphenyl)methylidene]-4-hydroxy-3H-inden-1-one (PubChem CID 52771967) has the molecular formula C16H11ClO3 and a molecular weight of 286.71 g/mol. Its IUPAC name is (2E)-2-[(3-chloro-4-hydroxyphenyl)methylidene]-4-hydroxy-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-2-[(3-chloro-4-hydroxyphenyl)methylidene]-4-hydroxy-3H-inden-1-one
PubChem CID52771967
Molecular FormulaC16H11ClO3
Molecular Weight286.71 g/mol
Exact Mass286.04
IUPAC Name(2E)-2-[(3-chloro-4-hydroxyphenyl)methylidene]-4-hydroxy-3H-inden-1-one
SMILESO=C1/C(=C/c2ccc(O)c(Cl)c2)Cc2c(O)cccc21
InChIInChI=1S/C16H11ClO3/c17-13-7-9(4-5-15(13)19)6-10-8-12-11(16(10)20)2-1-3-14(12)18/h1-7,18-19H,8H2/b10-6+
InChIKeyAKNNXPNHYVZXTE-UXBLZVDNSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3-chloro-4-hydroxyphenyl)methylidene]-4-hydroxy-3H-inden-1-one?
The IUPAC name of (2E)-2-[(3-chloro-4-hydroxyphenyl)methylidene]-4-hydroxy-3H-inden-1-one (CID 52771967) is (2E)-2-[(3-chloro-4-hydroxyphenyl)methylidene]-4-hydroxy-3H-inden-1-one.
What is the SMILES notation for (2E)-2-[(3-chloro-4-hydroxyphenyl)methylidene]-4-hydroxy-3H-inden-1-one?
The canonical SMILES for (2E)-2-[(3-chloro-4-hydroxyphenyl)methylidene]-4-hydroxy-3H-inden-1-one is O=C1/C(=C/c2ccc(O)c(Cl)c2)Cc2c(O)cccc21.
What is the InChIKey of (2E)-2-[(3-chloro-4-hydroxyphenyl)methylidene]-4-hydroxy-3H-inden-1-one?
The InChIKey is AKNNXPNHYVZXTE-UXBLZVDNSA-N. The full InChI is InChI=1S/C16H11ClO3/c17-13-7-9(4-5-15(13)19)6-10-8-12-11(16(10)20)2-1-3-14(12)18/h1-7,18-19H,8H2/b10-6+.
What are the key properties of (2E)-2-[(3-chloro-4-hydroxyphenyl)methylidene]-4-hydroxy-3H-inden-1-one?
(2E)-2-[(3-chloro-4-hydroxyphenyl)methylidene]-4-hydroxy-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-[(3-chloro-4-hydroxyphenyl)methylidene]-4-hydroxy-3H-inden-1-one is sourced from PubChem (CID 52771967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).