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

C19H18O2 — CID 5351433

IUPAC(6E)-6-[(4-methoxyphenyl)methylidene]-8,9-dihydro-7H-benzo[7]annulen-5-one
SMILESCOc1ccc(/C=C2\CCCc3ccccc3C2=O)cc1
InChIInChI=1S/C19H18O2/c1-21-17-11-9-14(10-12-17)13-16-7-4-6-15-5-2-3-8-18(15)19(16)20/h2-3,5,8-13H,4,6-7H2,1H3/b16-13+
InChIKeyRVHBOFDLRWNNMW-DTQAZKPQSA-N
MW278.35 g/mol
LogP4.30
Rot. Bonds2

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

(6E)-6-[(4-methoxyphenyl)methylidene]-8,9-dihydro-7H-benzo[7]annulen-5-one (PubChem CID 5351433) has the molecular formula C19H18O2 and a molecular weight of 278.35 g/mol. Its IUPAC name is (6E)-6-[(4-methoxyphenyl)methylidene]-8,9-dihydro-7H-benzo[7]annulen-5-one.

Molecular Properties

Compound Name(6E)-6-[(4-methoxyphenyl)methylidene]-8,9-dihydro-7H-benzo[7]annulen-5-one
PubChem CID5351433
Molecular FormulaC19H18O2
Molecular Weight278.35 g/mol
Exact Mass278.13
IUPAC Name(6E)-6-[(4-methoxyphenyl)methylidene]-8,9-dihydro-7H-benzo[7]annulen-5-one
SMILESCOc1ccc(/C=C2\CCCc3ccccc3C2=O)cc1
InChIInChI=1S/C19H18O2/c1-21-17-11-9-14(10-12-17)13-16-7-4-6-15-5-2-3-8-18(15)19(16)20/h2-3,5,8-13H,4,6-7H2,1H3/b16-13+
InChIKeyRVHBOFDLRWNNMW-DTQAZKPQSA-N
XLogP4.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 54.30
H-Bond Donors ≤ 50
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 (6E)-6-[(4-methoxyphenyl)methylidene]-8,9-dihydro-7H-benzo[7]annulen-5-one?
The IUPAC name of (6E)-6-[(4-methoxyphenyl)methylidene]-8,9-dihydro-7H-benzo[7]annulen-5-one (CID 5351433) is (6E)-6-[(4-methoxyphenyl)methylidene]-8,9-dihydro-7H-benzo[7]annulen-5-one.
What is the SMILES notation for (6E)-6-[(4-methoxyphenyl)methylidene]-8,9-dihydro-7H-benzo[7]annulen-5-one?
The canonical SMILES for (6E)-6-[(4-methoxyphenyl)methylidene]-8,9-dihydro-7H-benzo[7]annulen-5-one is COc1ccc(/C=C2\CCCc3ccccc3C2=O)cc1.
What is the InChIKey of (6E)-6-[(4-methoxyphenyl)methylidene]-8,9-dihydro-7H-benzo[7]annulen-5-one?
The InChIKey is RVHBOFDLRWNNMW-DTQAZKPQSA-N. The full InChI is InChI=1S/C19H18O2/c1-21-17-11-9-14(10-12-17)13-16-7-4-6-15-5-2-3-8-18(15)19(16)20/h2-3,5,8-13H,4,6-7H2,1H3/b16-13+.
What are the key properties of (6E)-6-[(4-methoxyphenyl)methylidene]-8,9-dihydro-7H-benzo[7]annulen-5-one?
(6E)-6-[(4-methoxyphenyl)methylidene]-8,9-dihydro-7H-benzo[7]annulen-5-one has a molecular weight of 278.35 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-[(4-methoxyphenyl)methylidene]-8,9-dihydro-7H-benzo[7]annulen-5-one is sourced from PubChem (CID 5351433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).