(5Z,6Z)-6-butan-2-ylidene-5-[(E)-2-[cyclohexa-1,3-dien-1-yl(ethyl)amino]but-2-enylidene]-2-ethenyl-3-phosphanylcyclohex-2-en-1-one

C24H32NOP — CID 145266666

IUPAC(5Z,6Z)-6-butan-2-ylidene-5-[(E)-2-[cyclohexa-1,3-dien-1-yl(ethyl)amino]but-2-enylidene]-2-ethenyl-3-phosphanylcyclohex-2-en-1-one
SMILESC=CC1=C(P)CC(=C/C(=C\C)N(CC)C2=CC=CCC2)/C(=C(\C)CC)C1=O
InChIInChI=1S/C24H32NOP/c1-6-17(5)23-18(16-22(27)21(8-3)24(23)26)15-19(7-2)25(9-4)20-13-11-10-12-14-20/h7-8,10-11,13,15H,3,6,9,12,14,16,27H2,1-2,4-5H3/b18-15-,19-7+,23-17-
InChIKeyNJSQYNDNQZKQPT-BVEZRCJLSA-N
MW381.50 g/mol
LogP6.39
Rot. Bonds6

About (5Z,6Z)-6-butan-2-ylidene-5-[(E)-2-[cyclohexa-1,3-dien-1-yl(ethyl)amino]but-2-enylidene]-2-ethenyl-3-phosphanylcyclohex-2-en-1-one

(5Z,6Z)-6-butan-2-ylidene-5-[(E)-2-[cyclohexa-1,3-dien-1-yl(ethyl)amino]but-2-enylidene]-2-ethenyl-3-phosphanylcyclohex-2-en-1-one (PubChem CID 145266666) has the molecular formula C24H32NOP and a molecular weight of 381.50 g/mol. Its IUPAC name is (5Z,6Z)-6-butan-2-ylidene-5-[(E)-2-[cyclohexa-1,3-dien-1-yl(ethyl)amino]but-2-enylidene]-2-ethenyl-3-phosphanylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(5Z,6Z)-6-butan-2-ylidene-5-[(E)-2-[cyclohexa-1,3-dien-1-yl(ethyl)amino]but-2-enylidene]-2-ethenyl-3-phosphanylcyclohex-2-en-1-one
PubChem CID145266666
Molecular FormulaC24H32NOP
Molecular Weight381.50 g/mol
Exact Mass381.22
IUPAC Name(5Z,6Z)-6-butan-2-ylidene-5-[(E)-2-[cyclohexa-1,3-dien-1-yl(ethyl)amino]but-2-enylidene]-2-ethenyl-3-phosphanylcyclohex-2-en-1-one
SMILESC=CC1=C(P)CC(=C/C(=C\C)N(CC)C2=CC=CCC2)/C(=C(\C)CC)C1=O
InChIInChI=1S/C24H32NOP/c1-6-17(5)23-18(16-22(27)21(8-3)24(23)26)15-19(7-2)25(9-4)20-13-11-10-12-14-20/h7-8,10-11,13,15H,3,6,9,12,14,16,27H2,1-2,4-5H3/b18-15-,19-7+,23-17-
InChIKeyNJSQYNDNQZKQPT-BVEZRCJLSA-N
XLogP6.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.50
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5Z,6Z)-6-butan-2-ylidene-5-[(E)-2-[cyclohexa-1,3-dien-1-yl(ethyl)amino]but-2-enylidene]-2-ethenyl-3-phosphanylcyclohex-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5Z,6Z)-6-butan-2-ylidene-5-[(E)-2-[cyclohexa-1,3-dien-1-yl(ethyl)amino]but-2-enylidene]-2-ethenyl-3-phosphanylcyclohex-2-en-1-one?
The IUPAC name of (5Z,6Z)-6-butan-2-ylidene-5-[(E)-2-[cyclohexa-1,3-dien-1-yl(ethyl)amino]but-2-enylidene]-2-ethenyl-3-phosphanylcyclohex-2-en-1-one (CID 145266666) is (5Z,6Z)-6-butan-2-ylidene-5-[(E)-2-[cyclohexa-1,3-dien-1-yl(ethyl)amino]but-2-enylidene]-2-ethenyl-3-phosphanylcyclohex-2-en-1-one.
What is the SMILES notation for (5Z,6Z)-6-butan-2-ylidene-5-[(E)-2-[cyclohexa-1,3-dien-1-yl(ethyl)amino]but-2-enylidene]-2-ethenyl-3-phosphanylcyclohex-2-en-1-one?
The canonical SMILES for (5Z,6Z)-6-butan-2-ylidene-5-[(E)-2-[cyclohexa-1,3-dien-1-yl(ethyl)amino]but-2-enylidene]-2-ethenyl-3-phosphanylcyclohex-2-en-1-one is C=CC1=C(P)CC(=C/C(=C\C)N(CC)C2=CC=CCC2)/C(=C(\C)CC)C1=O.
What is the InChIKey of (5Z,6Z)-6-butan-2-ylidene-5-[(E)-2-[cyclohexa-1,3-dien-1-yl(ethyl)amino]but-2-enylidene]-2-ethenyl-3-phosphanylcyclohex-2-en-1-one?
The InChIKey is NJSQYNDNQZKQPT-BVEZRCJLSA-N. The full InChI is InChI=1S/C24H32NOP/c1-6-17(5)23-18(16-22(27)21(8-3)24(23)26)15-19(7-2)25(9-4)20-13-11-10-12-14-20/h7-8,10-11,13,15H,3,6,9,12,14,16,27H2,1-2,4-5H3/b18-15-,19-7+,23-17-.
What are the key properties of (5Z,6Z)-6-butan-2-ylidene-5-[(E)-2-[cyclohexa-1,3-dien-1-yl(ethyl)amino]but-2-enylidene]-2-ethenyl-3-phosphanylcyclohex-2-en-1-one?
(5Z,6Z)-6-butan-2-ylidene-5-[(E)-2-[cyclohexa-1,3-dien-1-yl(ethyl)amino]but-2-enylidene]-2-ethenyl-3-phosphanylcyclohex-2-en-1-one has a molecular weight of 381.50 g/mol, XLogP of 6.39, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,6Z)-6-butan-2-ylidene-5-[(E)-2-[cyclohexa-1,3-dien-1-yl(ethyl)amino]but-2-enylidene]-2-ethenyl-3-phosphanylcyclohex-2-en-1-one is sourced from PubChem (CID 145266666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).