(4Z,5Z)-4-butan-2-ylidene-7-ethyl-1-[(1E,3Z)-hexa-1,3,5-trienyl]-5-prop-2-enylidene-2H-azepin-3-one

C21H27NO — CID 126698302

IUPAC(4Z,5Z)-4-butan-2-ylidene-7-ethyl-1-[(1E,3Z)-hexa-1,3,5-trienyl]-5-prop-2-enylidene-2H-azepin-3-one
SMILESC=C/C=C\C=C\N1CC(=O)C(=C(/C)CC)/C(=C\C=C)C=C1CC
InChIInChI=1S/C21H27NO/c1-6-10-11-12-14-22-16-20(23)21(17(5)8-3)18(13-7-2)15-19(22)9-4/h6-7,10-15H,1-2,8-9,16H2,3-5H3/b11-10-,14-12+,18-13-,21-17-
InChIKeyOOUCFHLOGQTAFJ-YGEDKPKXSA-N
MW309.45 g/mol
LogP5.26
Rot. Bonds6

About (4Z,5Z)-4-butan-2-ylidene-7-ethyl-1-[(1E,3Z)-hexa-1,3,5-trienyl]-5-prop-2-enylidene-2H-azepin-3-one

(4Z,5Z)-4-butan-2-ylidene-7-ethyl-1-[(1E,3Z)-hexa-1,3,5-trienyl]-5-prop-2-enylidene-2H-azepin-3-one (PubChem CID 126698302) has the molecular formula C21H27NO and a molecular weight of 309.45 g/mol. Its IUPAC name is (4Z,5Z)-4-butan-2-ylidene-7-ethyl-1-[(1E,3Z)-hexa-1,3,5-trienyl]-5-prop-2-enylidene-2H-azepin-3-one.

Molecular Properties

Compound Name(4Z,5Z)-4-butan-2-ylidene-7-ethyl-1-[(1E,3Z)-hexa-1,3,5-trienyl]-5-prop-2-enylidene-2H-azepin-3-one
PubChem CID126698302
Molecular FormulaC21H27NO
Molecular Weight309.45 g/mol
Exact Mass309.21
IUPAC Name(4Z,5Z)-4-butan-2-ylidene-7-ethyl-1-[(1E,3Z)-hexa-1,3,5-trienyl]-5-prop-2-enylidene-2H-azepin-3-one
SMILESC=C/C=C\C=C\N1CC(=O)C(=C(/C)CC)/C(=C\C=C)C=C1CC
InChIInChI=1S/C21H27NO/c1-6-10-11-12-14-22-16-20(23)21(17(5)8-3)18(13-7-2)15-19(22)9-4/h6-7,10-15H,1-2,8-9,16H2,3-5H3/b11-10-,14-12+,18-13-,21-17-
InChIKeyOOUCFHLOGQTAFJ-YGEDKPKXSA-N
XLogP5.26
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.45
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4Z,5Z)-4-butan-2-ylidene-7-ethyl-1-[(1E,3Z)-hexa-1,3,5-trienyl]-5-prop-2-enylidene-2H-azepin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4Z,5Z)-4-butan-2-ylidene-7-ethyl-1-[(1E,3Z)-hexa-1,3,5-trienyl]-5-prop-2-enylidene-2H-azepin-3-one?
The IUPAC name of (4Z,5Z)-4-butan-2-ylidene-7-ethyl-1-[(1E,3Z)-hexa-1,3,5-trienyl]-5-prop-2-enylidene-2H-azepin-3-one (CID 126698302) is (4Z,5Z)-4-butan-2-ylidene-7-ethyl-1-[(1E,3Z)-hexa-1,3,5-trienyl]-5-prop-2-enylidene-2H-azepin-3-one.
What is the SMILES notation for (4Z,5Z)-4-butan-2-ylidene-7-ethyl-1-[(1E,3Z)-hexa-1,3,5-trienyl]-5-prop-2-enylidene-2H-azepin-3-one?
The canonical SMILES for (4Z,5Z)-4-butan-2-ylidene-7-ethyl-1-[(1E,3Z)-hexa-1,3,5-trienyl]-5-prop-2-enylidene-2H-azepin-3-one is C=C/C=C\C=C\N1CC(=O)C(=C(/C)CC)/C(=C\C=C)C=C1CC.
What is the InChIKey of (4Z,5Z)-4-butan-2-ylidene-7-ethyl-1-[(1E,3Z)-hexa-1,3,5-trienyl]-5-prop-2-enylidene-2H-azepin-3-one?
The InChIKey is OOUCFHLOGQTAFJ-YGEDKPKXSA-N. The full InChI is InChI=1S/C21H27NO/c1-6-10-11-12-14-22-16-20(23)21(17(5)8-3)18(13-7-2)15-19(22)9-4/h6-7,10-15H,1-2,8-9,16H2,3-5H3/b11-10-,14-12+,18-13-,21-17-.
What are the key properties of (4Z,5Z)-4-butan-2-ylidene-7-ethyl-1-[(1E,3Z)-hexa-1,3,5-trienyl]-5-prop-2-enylidene-2H-azepin-3-one?
(4Z,5Z)-4-butan-2-ylidene-7-ethyl-1-[(1E,3Z)-hexa-1,3,5-trienyl]-5-prop-2-enylidene-2H-azepin-3-one has a molecular weight of 309.45 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,5Z)-4-butan-2-ylidene-7-ethyl-1-[(1E,3Z)-hexa-1,3,5-trienyl]-5-prop-2-enylidene-2H-azepin-3-one is sourced from PubChem (CID 126698302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).