2-[(2,4-dichlorophenyl)methylidene]-3,4-dihydronaphthalen-1-one

C17H12Cl2O — CID 711408

IUPAC2-[(2,4-dichlorophenyl)methylidene]-3,4-dihydronaphthalen-1-one
SMILESO=C1C(=Cc2ccc(Cl)cc2Cl)CCc2ccccc21
InChIInChI=1S/C17H12Cl2O/c18-14-8-7-12(16(19)10-14)9-13-6-5-11-3-1-2-4-15(11)17(13)20/h1-4,7-10H,5-6H2
InChIKeyKIPPRWZRZJOSEN-UHFFFAOYSA-N
MW303.19 g/mol
LogP5.21
Rot. Bonds1

About 2-[(2,4-dichlorophenyl)methylidene]-3,4-dihydronaphthalen-1-one

2-[(2,4-dichlorophenyl)methylidene]-3,4-dihydronaphthalen-1-one (PubChem CID 711408) has the molecular formula C17H12Cl2O and a molecular weight of 303.19 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methylidene]-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methylidene]-3,4-dihydronaphthalen-1-one
PubChem CID711408
Molecular FormulaC17H12Cl2O
Molecular Weight303.19 g/mol
Exact Mass302.03
IUPAC Name2-[(2,4-dichlorophenyl)methylidene]-3,4-dihydronaphthalen-1-one
SMILESO=C1C(=Cc2ccc(Cl)cc2Cl)CCc2ccccc21
InChIInChI=1S/C17H12Cl2O/c18-14-8-7-12(16(19)10-14)9-13-6-5-11-3-1-2-4-15(11)17(13)20/h1-4,7-10H,5-6H2
InChIKeyKIPPRWZRZJOSEN-UHFFFAOYSA-N
XLogP5.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.19
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[(2,4-dichlorophenyl)methylidene]-3,4-dihydronaphthalen-1-one?
The IUPAC name of 2-[(2,4-dichlorophenyl)methylidene]-3,4-dihydronaphthalen-1-one (CID 711408) is 2-[(2,4-dichlorophenyl)methylidene]-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methylidene]-3,4-dihydronaphthalen-1-one?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methylidene]-3,4-dihydronaphthalen-1-one is O=C1C(=Cc2ccc(Cl)cc2Cl)CCc2ccccc21.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methylidene]-3,4-dihydronaphthalen-1-one?
The InChIKey is KIPPRWZRZJOSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2O/c18-14-8-7-12(16(19)10-14)9-13-6-5-11-3-1-2-4-15(11)17(13)20/h1-4,7-10H,5-6H2.
What are the key properties of 2-[(2,4-dichlorophenyl)methylidene]-3,4-dihydronaphthalen-1-one?
2-[(2,4-dichlorophenyl)methylidene]-3,4-dihydronaphthalen-1-one has a molecular weight of 303.19 g/mol, XLogP of 5.21, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methylidene]-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 711408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).