(E)-2-cyano-3-[5-[(4Z)-4-[2-(diethylamino)prop-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]but-2-enamide;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane

C33H48N4O2 — CID 153371519

IUPAC(E)-2-cyano-3-[5-[(4Z)-4-[2-(diethylamino)prop-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]but-2-enamide;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane
SMILESC=C(/C=c1/ccc(-c2ccc(/C(C)=C(\C#N)C(N)=O)n2C)cc1=C)N(CC)CC.CC(C)CCOC(C)(C)C
InChIInChI=1S/C24H28N4O.C9H20O/c1-7-28(8-2)17(4)14-19-9-10-20(13-16(19)3)23-12-11-22(27(23)6)18(5)21(15-25)24(26)29;1-8(2)6-7-10-9(3,4)5/h9-14H,3-4,7-8H2,1-2,5-6H3,(H2,26,29);8H,6-7H2,1-5H3/b19-14-,21-18+;
InChIKeyQTANZYTUMCFLPS-SVDYIXGLSA-N
MW532.77 g/mol
LogP5.37
Rot. Bonds10

About (E)-2-cyano-3-[5-[(4Z)-4-[2-(diethylamino)prop-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]but-2-enamide;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane

(E)-2-cyano-3-[5-[(4Z)-4-[2-(diethylamino)prop-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]but-2-enamide;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane (PubChem CID 153371519) has the molecular formula C33H48N4O2 and a molecular weight of 532.77 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[(4Z)-4-[2-(diethylamino)prop-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]but-2-enamide;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-[(4Z)-4-[2-(diethylamino)prop-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]but-2-enamide;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane
PubChem CID153371519
Molecular FormulaC33H48N4O2
Molecular Weight532.77 g/mol
Exact Mass532.38
IUPAC Name(E)-2-cyano-3-[5-[(4Z)-4-[2-(diethylamino)prop-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]but-2-enamide;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane
SMILESC=C(/C=c1/ccc(-c2ccc(/C(C)=C(\C#N)C(N)=O)n2C)cc1=C)N(CC)CC.CC(C)CCOC(C)(C)C
InChIInChI=1S/C24H28N4O.C9H20O/c1-7-28(8-2)17(4)14-19-9-10-20(13-16(19)3)23-12-11-22(27(23)6)18(5)21(15-25)24(26)29;1-8(2)6-7-10-9(3,4)5/h9-14H,3-4,7-8H2,1-2,5-6H3,(H2,26,29);8H,6-7H2,1-5H3/b19-14-,21-18+;
InChIKeyQTANZYTUMCFLPS-SVDYIXGLSA-N
XLogP5.37
TPSA84.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.77
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-[(4Z)-4-[2-(diethylamino)prop-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]but-2-enamide;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane?
The IUPAC name of (E)-2-cyano-3-[5-[(4Z)-4-[2-(diethylamino)prop-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]but-2-enamide;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane (CID 153371519) is (E)-2-cyano-3-[5-[(4Z)-4-[2-(diethylamino)prop-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]but-2-enamide;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane.
What is the SMILES notation for (E)-2-cyano-3-[5-[(4Z)-4-[2-(diethylamino)prop-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]but-2-enamide;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane?
The canonical SMILES for (E)-2-cyano-3-[5-[(4Z)-4-[2-(diethylamino)prop-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]but-2-enamide;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane is C=C(/C=c1/ccc(-c2ccc(/C(C)=C(\C#N)C(N)=O)n2C)cc1=C)N(CC)CC.CC(C)CCOC(C)(C)C.
What is the InChIKey of (E)-2-cyano-3-[5-[(4Z)-4-[2-(diethylamino)prop-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]but-2-enamide;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane?
The InChIKey is QTANZYTUMCFLPS-SVDYIXGLSA-N. The full InChI is InChI=1S/C24H28N4O.C9H20O/c1-7-28(8-2)17(4)14-19-9-10-20(13-16(19)3)23-12-11-22(27(23)6)18(5)21(15-25)24(26)29;1-8(2)6-7-10-9(3,4)5/h9-14H,3-4,7-8H2,1-2,5-6H3,(H2,26,29);8H,6-7H2,1-5H3/b19-14-,21-18+;.
What are the key properties of (E)-2-cyano-3-[5-[(4Z)-4-[2-(diethylamino)prop-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]but-2-enamide;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane?
(E)-2-cyano-3-[5-[(4Z)-4-[2-(diethylamino)prop-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]but-2-enamide;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane has a molecular weight of 532.77 g/mol, XLogP of 5.37, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-[(4Z)-4-[2-(diethylamino)prop-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]but-2-enamide;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane is sourced from PubChem (CID 153371519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).