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

C16H11ClO2 — CID 75268539

IUPAC2-[(3-chloro-4-hydroxyphenyl)methylidene]-3H-inden-1-one
SMILESO=C1C(=Cc2ccc(O)c(Cl)c2)Cc2ccccc21
InChIInChI=1S/C16H11ClO2/c17-14-8-10(5-6-15(14)18)7-12-9-11-3-1-2-4-13(11)16(12)19/h1-8,18H,9H2
InChIKeyZAYYMAFYJVUTOV-UHFFFAOYSA-N
MW270.72 g/mol
LogP3.87
Rot. Bonds1

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

2-[(3-chloro-4-hydroxyphenyl)methylidene]-3H-inden-1-one (PubChem CID 75268539) has the molecular formula C16H11ClO2 and a molecular weight of 270.72 g/mol. Its IUPAC name is 2-[(3-chloro-4-hydroxyphenyl)methylidene]-3H-inden-1-one.

Molecular Properties

Compound Name2-[(3-chloro-4-hydroxyphenyl)methylidene]-3H-inden-1-one
PubChem CID75268539
Molecular FormulaC16H11ClO2
Molecular Weight270.72 g/mol
Exact Mass270.04
IUPAC Name2-[(3-chloro-4-hydroxyphenyl)methylidene]-3H-inden-1-one
SMILESO=C1C(=Cc2ccc(O)c(Cl)c2)Cc2ccccc21
InChIInChI=1S/C16H11ClO2/c17-14-8-10(5-6-15(14)18)7-12-9-11-3-1-2-4-13(11)16(12)19/h1-8,18H,9H2
InChIKeyZAYYMAFYJVUTOV-UHFFFAOYSA-N
XLogP3.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 53.87
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-[(3-chloro-4-hydroxyphenyl)methylidene]-3H-inden-1-one?
The IUPAC name of 2-[(3-chloro-4-hydroxyphenyl)methylidene]-3H-inden-1-one (CID 75268539) is 2-[(3-chloro-4-hydroxyphenyl)methylidene]-3H-inden-1-one.
What is the SMILES notation for 2-[(3-chloro-4-hydroxyphenyl)methylidene]-3H-inden-1-one?
The canonical SMILES for 2-[(3-chloro-4-hydroxyphenyl)methylidene]-3H-inden-1-one is O=C1C(=Cc2ccc(O)c(Cl)c2)Cc2ccccc21.
What is the InChIKey of 2-[(3-chloro-4-hydroxyphenyl)methylidene]-3H-inden-1-one?
The InChIKey is ZAYYMAFYJVUTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClO2/c17-14-8-10(5-6-15(14)18)7-12-9-11-3-1-2-4-13(11)16(12)19/h1-8,18H,9H2.
What are the key properties of 2-[(3-chloro-4-hydroxyphenyl)methylidene]-3H-inden-1-one?
2-[(3-chloro-4-hydroxyphenyl)methylidene]-3H-inden-1-one has a molecular weight of 270.72 g/mol, XLogP of 3.87, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-hydroxyphenyl)methylidene]-3H-inden-1-one is sourced from PubChem (CID 75268539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).