(Z,5E)-5-ethylidene-1-imino-1-(2,3,4,9-tetrahydro-1H-benzo[7]annulen-7-yl)non-6-en-4-one

C22H29NO — CID 139563439

IUPAC(Z,5E)-5-ethylidene-1-imino-1-(2,3,4,9-tetrahydro-1H-benzo[7]annulen-7-yl)non-6-en-4-one
SMILES[H]/N=C(\CCC(=O)C(/C=C\CC)=C/C)C1=CCC2=C(C=C1)CCCC2
InChIInChI=1S/C22H29NO/c1-3-5-8-17(4-2)22(24)16-15-21(23)20-13-11-18-9-6-7-10-19(18)12-14-20/h4-5,8,11,13-14,23H,3,6-7,9-10,12,15-16H2,1-2H3/b8-5-,17-4+,23-21+
InChIKeyZQYQQSWOFFGQAA-WAVBGCHMSA-N
MW323.48 g/mol
LogP6.02
Rot. Bonds7

About (Z,5E)-5-ethylidene-1-imino-1-(2,3,4,9-tetrahydro-1H-benzo[7]annulen-7-yl)non-6-en-4-one

(Z,5E)-5-ethylidene-1-imino-1-(2,3,4,9-tetrahydro-1H-benzo[7]annulen-7-yl)non-6-en-4-one (PubChem CID 139563439) has the molecular formula C22H29NO and a molecular weight of 323.48 g/mol. Its IUPAC name is (Z,5E)-5-ethylidene-1-imino-1-(2,3,4,9-tetrahydro-1H-benzo[7]annulen-7-yl)non-6-en-4-one.

Molecular Properties

Compound Name(Z,5E)-5-ethylidene-1-imino-1-(2,3,4,9-tetrahydro-1H-benzo[7]annulen-7-yl)non-6-en-4-one
PubChem CID139563439
Molecular FormulaC22H29NO
Molecular Weight323.48 g/mol
Exact Mass323.22
IUPAC Name(Z,5E)-5-ethylidene-1-imino-1-(2,3,4,9-tetrahydro-1H-benzo[7]annulen-7-yl)non-6-en-4-one
SMILES[H]/N=C(\CCC(=O)C(/C=C\CC)=C/C)C1=CCC2=C(C=C1)CCCC2
InChIInChI=1S/C22H29NO/c1-3-5-8-17(4-2)22(24)16-15-21(23)20-13-11-18-9-6-7-10-19(18)12-14-20/h4-5,8,11,13-14,23H,3,6-7,9-10,12,15-16H2,1-2H3/b8-5-,17-4+,23-21+
InChIKeyZQYQQSWOFFGQAA-WAVBGCHMSA-N
XLogP6.02
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.48
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,5E)-5-ethylidene-1-imino-1-(2,3,4,9-tetrahydro-1H-benzo[7]annulen-7-yl)non-6-en-4-one?
The IUPAC name of (Z,5E)-5-ethylidene-1-imino-1-(2,3,4,9-tetrahydro-1H-benzo[7]annulen-7-yl)non-6-en-4-one (CID 139563439) is (Z,5E)-5-ethylidene-1-imino-1-(2,3,4,9-tetrahydro-1H-benzo[7]annulen-7-yl)non-6-en-4-one.
What is the SMILES notation for (Z,5E)-5-ethylidene-1-imino-1-(2,3,4,9-tetrahydro-1H-benzo[7]annulen-7-yl)non-6-en-4-one?
The canonical SMILES for (Z,5E)-5-ethylidene-1-imino-1-(2,3,4,9-tetrahydro-1H-benzo[7]annulen-7-yl)non-6-en-4-one is [H]/N=C(\CCC(=O)C(/C=C\CC)=C/C)C1=CCC2=C(C=C1)CCCC2.
What is the InChIKey of (Z,5E)-5-ethylidene-1-imino-1-(2,3,4,9-tetrahydro-1H-benzo[7]annulen-7-yl)non-6-en-4-one?
The InChIKey is ZQYQQSWOFFGQAA-WAVBGCHMSA-N. The full InChI is InChI=1S/C22H29NO/c1-3-5-8-17(4-2)22(24)16-15-21(23)20-13-11-18-9-6-7-10-19(18)12-14-20/h4-5,8,11,13-14,23H,3,6-7,9-10,12,15-16H2,1-2H3/b8-5-,17-4+,23-21+.
What are the key properties of (Z,5E)-5-ethylidene-1-imino-1-(2,3,4,9-tetrahydro-1H-benzo[7]annulen-7-yl)non-6-en-4-one?
(Z,5E)-5-ethylidene-1-imino-1-(2,3,4,9-tetrahydro-1H-benzo[7]annulen-7-yl)non-6-en-4-one has a molecular weight of 323.48 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,5E)-5-ethylidene-1-imino-1-(2,3,4,9-tetrahydro-1H-benzo[7]annulen-7-yl)non-6-en-4-one is sourced from PubChem (CID 139563439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).