(6Z)-6-[(4-chlorophenyl)methylidene]-3-methyl-8,9-dihydro-7H-benzo[7]annulen-5-one

C19H17ClO — CID 177442948

IUPAC(6Z)-6-[(4-chlorophenyl)methylidene]-3-methyl-8,9-dihydro-7H-benzo[7]annulen-5-one
SMILESCc1ccc2c(c1)C(=O)/C(=C\c1ccc(Cl)cc1)CCC2
InChIInChI=1S/C19H17ClO/c1-13-5-8-15-3-2-4-16(19(21)18(15)11-13)12-14-6-9-17(20)10-7-14/h5-12H,2-4H2,1H3/b16-12-
InChIKeyLGTJPPKSNXOUMU-VBKFSLOCSA-N
MW296.80 g/mol
LogP5.25
Rot. Bonds1

About (6Z)-6-[(4-chlorophenyl)methylidene]-3-methyl-8,9-dihydro-7H-benzo[7]annulen-5-one

(6Z)-6-[(4-chlorophenyl)methylidene]-3-methyl-8,9-dihydro-7H-benzo[7]annulen-5-one (PubChem CID 177442948) has the molecular formula C19H17ClO and a molecular weight of 296.80 g/mol. Its IUPAC name is (6Z)-6-[(4-chlorophenyl)methylidene]-3-methyl-8,9-dihydro-7H-benzo[7]annulen-5-one.

Molecular Properties

Compound Name(6Z)-6-[(4-chlorophenyl)methylidene]-3-methyl-8,9-dihydro-7H-benzo[7]annulen-5-one
PubChem CID177442948
Molecular FormulaC19H17ClO
Molecular Weight296.80 g/mol
Exact Mass296.10
IUPAC Name(6Z)-6-[(4-chlorophenyl)methylidene]-3-methyl-8,9-dihydro-7H-benzo[7]annulen-5-one
SMILESCc1ccc2c(c1)C(=O)/C(=C\c1ccc(Cl)cc1)CCC2
InChIInChI=1S/C19H17ClO/c1-13-5-8-15-3-2-4-16(19(21)18(15)11-13)12-14-6-9-17(20)10-7-14/h5-12H,2-4H2,1H3/b16-12-
InChIKeyLGTJPPKSNXOUMU-VBKFSLOCSA-N
XLogP5.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.80
LogP ≤ 55.25
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 (6Z)-6-[(4-chlorophenyl)methylidene]-3-methyl-8,9-dihydro-7H-benzo[7]annulen-5-one?
The IUPAC name of (6Z)-6-[(4-chlorophenyl)methylidene]-3-methyl-8,9-dihydro-7H-benzo[7]annulen-5-one (CID 177442948) is (6Z)-6-[(4-chlorophenyl)methylidene]-3-methyl-8,9-dihydro-7H-benzo[7]annulen-5-one.
What is the SMILES notation for (6Z)-6-[(4-chlorophenyl)methylidene]-3-methyl-8,9-dihydro-7H-benzo[7]annulen-5-one?
The canonical SMILES for (6Z)-6-[(4-chlorophenyl)methylidene]-3-methyl-8,9-dihydro-7H-benzo[7]annulen-5-one is Cc1ccc2c(c1)C(=O)/C(=C\c1ccc(Cl)cc1)CCC2.
What is the InChIKey of (6Z)-6-[(4-chlorophenyl)methylidene]-3-methyl-8,9-dihydro-7H-benzo[7]annulen-5-one?
The InChIKey is LGTJPPKSNXOUMU-VBKFSLOCSA-N. The full InChI is InChI=1S/C19H17ClO/c1-13-5-8-15-3-2-4-16(19(21)18(15)11-13)12-14-6-9-17(20)10-7-14/h5-12H,2-4H2,1H3/b16-12-.
What are the key properties of (6Z)-6-[(4-chlorophenyl)methylidene]-3-methyl-8,9-dihydro-7H-benzo[7]annulen-5-one?
(6Z)-6-[(4-chlorophenyl)methylidene]-3-methyl-8,9-dihydro-7H-benzo[7]annulen-5-one has a molecular weight of 296.80 g/mol, XLogP of 5.25, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-[(4-chlorophenyl)methylidene]-3-methyl-8,9-dihydro-7H-benzo[7]annulen-5-one is sourced from PubChem (CID 177442948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).