(6E)-6-[(4-chlorophenyl)methylidene]-8,9-dihydro-7H-benzo[7]annulen-5-one

C18H15ClO — CID 5469392

IUPAC(6E)-6-[(4-chlorophenyl)methylidene]-8,9-dihydro-7H-benzo[7]annulen-5-one
SMILESO=C1/C(=C/c2ccc(Cl)cc2)CCCc2ccccc21
InChIInChI=1S/C18H15ClO/c19-16-10-8-13(9-11-16)12-15-6-3-5-14-4-1-2-7-17(14)18(15)20/h1-2,4,7-12H,3,5-6H2/b15-12+
InChIKeyHBWKTUXEDYGARY-NTCAYCPXSA-N
MW282.77 g/mol
LogP4.94
Rot. Bonds1

About (6E)-6-[(4-chlorophenyl)methylidene]-8,9-dihydro-7H-benzo[7]annulen-5-one

(6E)-6-[(4-chlorophenyl)methylidene]-8,9-dihydro-7H-benzo[7]annulen-5-one (PubChem CID 5469392) has the molecular formula C18H15ClO and a molecular weight of 282.77 g/mol. Its IUPAC name is (6E)-6-[(4-chlorophenyl)methylidene]-8,9-dihydro-7H-benzo[7]annulen-5-one.

Molecular Properties

Compound Name(6E)-6-[(4-chlorophenyl)methylidene]-8,9-dihydro-7H-benzo[7]annulen-5-one
PubChem CID5469392
Molecular FormulaC18H15ClO
Molecular Weight282.77 g/mol
Exact Mass282.08
IUPAC Name(6E)-6-[(4-chlorophenyl)methylidene]-8,9-dihydro-7H-benzo[7]annulen-5-one
SMILESO=C1/C(=C/c2ccc(Cl)cc2)CCCc2ccccc21
InChIInChI=1S/C18H15ClO/c19-16-10-8-13(9-11-16)12-15-6-3-5-14-4-1-2-7-17(14)18(15)20/h1-2,4,7-12H,3,5-6H2/b15-12+
InChIKeyHBWKTUXEDYGARY-NTCAYCPXSA-N
XLogP4.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 54.94
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 (6E)-6-[(4-chlorophenyl)methylidene]-8,9-dihydro-7H-benzo[7]annulen-5-one?
The IUPAC name of (6E)-6-[(4-chlorophenyl)methylidene]-8,9-dihydro-7H-benzo[7]annulen-5-one (CID 5469392) is (6E)-6-[(4-chlorophenyl)methylidene]-8,9-dihydro-7H-benzo[7]annulen-5-one.
What is the SMILES notation for (6E)-6-[(4-chlorophenyl)methylidene]-8,9-dihydro-7H-benzo[7]annulen-5-one?
The canonical SMILES for (6E)-6-[(4-chlorophenyl)methylidene]-8,9-dihydro-7H-benzo[7]annulen-5-one is O=C1/C(=C/c2ccc(Cl)cc2)CCCc2ccccc21.
What is the InChIKey of (6E)-6-[(4-chlorophenyl)methylidene]-8,9-dihydro-7H-benzo[7]annulen-5-one?
The InChIKey is HBWKTUXEDYGARY-NTCAYCPXSA-N. The full InChI is InChI=1S/C18H15ClO/c19-16-10-8-13(9-11-16)12-15-6-3-5-14-4-1-2-7-17(14)18(15)20/h1-2,4,7-12H,3,5-6H2/b15-12+.
What are the key properties of (6E)-6-[(4-chlorophenyl)methylidene]-8,9-dihydro-7H-benzo[7]annulen-5-one?
(6E)-6-[(4-chlorophenyl)methylidene]-8,9-dihydro-7H-benzo[7]annulen-5-one has a molecular weight of 282.77 g/mol, XLogP of 4.94, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-[(4-chlorophenyl)methylidene]-8,9-dihydro-7H-benzo[7]annulen-5-one is sourced from PubChem (CID 5469392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).