4-[5-(dibutylamino)-2-isocyanopenta-2,4-dienoyl]oxybutyl 2-cyano-5-(dibutylamino)penta-2,4-dienoate

C32H50N4O4 — CID 76628912

IUPAC4-[5-(dibutylamino)-2-isocyanopenta-2,4-dienoyl]oxybutyl 2-cyano-5-(dibutylamino)penta-2,4-dienoate
SMILES[C-]#[N+]C(=CC=CN(CCCC)CCCC)C(=O)OCCCCOC(=O)C(C#N)=CC=CN(CCCC)CCCC
InChIInChI=1S/C32H50N4O4/c1-6-10-20-35(21-11-7-2)24-16-18-29(28-33)31(37)39-26-14-15-27-40-32(38)30(34-5)19-17-25-36(22-12-8-3)23-13-9-4/h16-19,24-25H,6-15,20-23,26-27H2,1-4H3
InChIKeyLSXTXDMUWVYPPO-UHFFFAOYSA-N
MW554.78 g/mol
LogP6.94
Rot. Bonds23

About 4-[5-(dibutylamino)-2-isocyanopenta-2,4-dienoyl]oxybutyl 2-cyano-5-(dibutylamino)penta-2,4-dienoate

4-[5-(dibutylamino)-2-isocyanopenta-2,4-dienoyl]oxybutyl 2-cyano-5-(dibutylamino)penta-2,4-dienoate (PubChem CID 76628912) has the molecular formula C32H50N4O4 and a molecular weight of 554.78 g/mol. Its IUPAC name is 4-[5-(dibutylamino)-2-isocyanopenta-2,4-dienoyl]oxybutyl 2-cyano-5-(dibutylamino)penta-2,4-dienoate.

Molecular Properties

Compound Name4-[5-(dibutylamino)-2-isocyanopenta-2,4-dienoyl]oxybutyl 2-cyano-5-(dibutylamino)penta-2,4-dienoate
PubChem CID76628912
Molecular FormulaC32H50N4O4
Molecular Weight554.78 g/mol
Exact Mass554.38
IUPAC Name4-[5-(dibutylamino)-2-isocyanopenta-2,4-dienoyl]oxybutyl 2-cyano-5-(dibutylamino)penta-2,4-dienoate
SMILES[C-]#[N+]C(=CC=CN(CCCC)CCCC)C(=O)OCCCCOC(=O)C(C#N)=CC=CN(CCCC)CCCC
InChIInChI=1S/C32H50N4O4/c1-6-10-20-35(21-11-7-2)24-16-18-29(28-33)31(37)39-26-14-15-27-40-32(38)30(34-5)19-17-25-36(22-12-8-3)23-13-9-4/h16-19,24-25H,6-15,20-23,26-27H2,1-4H3
InChIKeyLSXTXDMUWVYPPO-UHFFFAOYSA-N
XLogP6.94
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.78
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

butyl (2E,4E)-5-[butyl(ethyl)amino]-2-cyanopenta-2,4-dienoate
CID 144669957
ethyl (2E,4E)-2-cyano-5-(dibutylamino)penta-2,4-dienoate
CID 146177722
ethyl (2Z,4E)-2-cyano-5-(dihexylamino)penta-2,4-dienoate
CID 88900526
octyl (2Z,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate
CID 88900633
butyl (2Z,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate
CID 88900556
3-[(2E,4E)-2-amino-5-[ethyl(2-hydroxyethyl)amino]penta-2,4-dienoyl]oxypropyl (2E,4E)-2-cyano-5-[ethyl(2-hydroxyethyl)amino]penta-2,4-dienoate
CID 88900938
3-hydroxypropyl 2-cyano-5-(dimethylamino)penta-2,4-dienoate
CID 123780882
3-[5-[bis(2-hydroxyethyl)amino]-2-cyano-1-hydroxypenta-2,4-dienoxy]propyl 5-[bis(2-hydroxyethyl)amino]-2-cyanopenta-2,4-dienoate
CID 123976901
dodecyl (E)-2-cyano-3-(methylamino)prop-2-enoate
CID 3037544
octyl 3-hydroxy-2-isocyanoprop-2-enoate
CID 76646399
octyl (2Z,4E)-2-cyano-5-piperidin-1-ylpenta-2,4-dienoate
CID 88900524
octyl 2-cyano-5-phenylpenta-2,4-dienoate
CID 72606542

Frequently Asked Questions

What is the IUPAC name of 4-[5-(dibutylamino)-2-isocyanopenta-2,4-dienoyl]oxybutyl 2-cyano-5-(dibutylamino)penta-2,4-dienoate?
The IUPAC name of 4-[5-(dibutylamino)-2-isocyanopenta-2,4-dienoyl]oxybutyl 2-cyano-5-(dibutylamino)penta-2,4-dienoate (CID 76628912) is 4-[5-(dibutylamino)-2-isocyanopenta-2,4-dienoyl]oxybutyl 2-cyano-5-(dibutylamino)penta-2,4-dienoate.
What is the SMILES notation for 4-[5-(dibutylamino)-2-isocyanopenta-2,4-dienoyl]oxybutyl 2-cyano-5-(dibutylamino)penta-2,4-dienoate?
The canonical SMILES for 4-[5-(dibutylamino)-2-isocyanopenta-2,4-dienoyl]oxybutyl 2-cyano-5-(dibutylamino)penta-2,4-dienoate is [C-]#[N+]C(=CC=CN(CCCC)CCCC)C(=O)OCCCCOC(=O)C(C#N)=CC=CN(CCCC)CCCC.
What is the InChIKey of 4-[5-(dibutylamino)-2-isocyanopenta-2,4-dienoyl]oxybutyl 2-cyano-5-(dibutylamino)penta-2,4-dienoate?
The InChIKey is LSXTXDMUWVYPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50N4O4/c1-6-10-20-35(21-11-7-2)24-16-18-29(28-33)31(37)39-26-14-15-27-40-32(38)30(34-5)19-17-25-36(22-12-8-3)23-13-9-4/h16-19,24-25H,6-15,20-23,26-27H2,1-4H3.
What are the key properties of 4-[5-(dibutylamino)-2-isocyanopenta-2,4-dienoyl]oxybutyl 2-cyano-5-(dibutylamino)penta-2,4-dienoate?
4-[5-(dibutylamino)-2-isocyanopenta-2,4-dienoyl]oxybutyl 2-cyano-5-(dibutylamino)penta-2,4-dienoate has a molecular weight of 554.78 g/mol, XLogP of 6.94, 23 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(dibutylamino)-2-isocyanopenta-2,4-dienoyl]oxybutyl 2-cyano-5-(dibutylamino)penta-2,4-dienoate is sourced from PubChem (CID 76628912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).