(3E)-5-butanoyl-1-(2,3-dihydro-1H-inden-5-yl)-3-ethylidene-2-methylidenepyridin-4-one

C21H23NO2 — CID 143666431

IUPAC(3E)-5-butanoyl-1-(2,3-dihydro-1H-inden-5-yl)-3-ethylidene-2-methylidenepyridin-4-one
SMILESC=c1/c(=C\C)c(=O)c(C(=O)CCC)cn1-c1ccc2c(c1)CCC2
InChIInChI=1S/C21H23NO2/c1-4-7-20(23)19-13-22(14(3)18(5-2)21(19)24)17-11-10-15-8-6-9-16(15)12-17/h5,10-13H,3-4,6-9H2,1-2H3/b18-5+
InChIKeyZZQMHZLJPZBRKC-BLLMUTORSA-N
MW321.42 g/mol
LogP2.52
Rot. Bonds4

About (3E)-5-butanoyl-1-(2,3-dihydro-1H-inden-5-yl)-3-ethylidene-2-methylidenepyridin-4-one

(3E)-5-butanoyl-1-(2,3-dihydro-1H-inden-5-yl)-3-ethylidene-2-methylidenepyridin-4-one (PubChem CID 143666431) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is (3E)-5-butanoyl-1-(2,3-dihydro-1H-inden-5-yl)-3-ethylidene-2-methylidenepyridin-4-one.

Molecular Properties

Compound Name(3E)-5-butanoyl-1-(2,3-dihydro-1H-inden-5-yl)-3-ethylidene-2-methylidenepyridin-4-one
PubChem CID143666431
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name(3E)-5-butanoyl-1-(2,3-dihydro-1H-inden-5-yl)-3-ethylidene-2-methylidenepyridin-4-one
SMILESC=c1/c(=C\C)c(=O)c(C(=O)CCC)cn1-c1ccc2c(c1)CCC2
InChIInChI=1S/C21H23NO2/c1-4-7-20(23)19-13-22(14(3)18(5-2)21(19)24)17-11-10-15-8-6-9-16(15)12-17/h5,10-13H,3-4,6-9H2,1-2H3/b18-5+
InChIKeyZZQMHZLJPZBRKC-BLLMUTORSA-N
XLogP2.52
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5E)-1-(2,3-dihydro-1H-inden-5-yl)-5-ethylidene-6-methylidene-N-(2-methylpropyl)-4-oxopyridine-3-carboxamide
CID 143666412
8-(2,3-dihydro-1H-inden-5-yl)-5-oxo-2-[propyl(pyrrolidin-1-yl)amino]pyrido[2,3-d]pyrimidine-6-carboxamide
CID 91536900
1-(2,3-dihydro-1H-inden-5-yl)-6-oxopyridine-3-carboxamide
CID 45086937
potassium;butane;[(5E)-1-(2,3-dihydro-1H-inden-5-yl)-5-ethylidene-6-methylidene-4-oxo-3-pyridinyl]-(2-methylcyclopropyl)oxyazanide;3-(4-methylcycloheptyl)-N-(3-methylpent-1-en-2-yl)aniline;propane
CID 143666471
ethyl 1-(2,3-dihydro-1H-inden-5-yl)-4-phenyl-2-propylpyrrole-3-carboxylate
CID 134952361
(E)-3-(2,3-dihydro-1H-inden-5-yl)hex-2-enoic acid
CID 82049014
carbamoyl 8-(2,3-dihydro-1H-inden-5-yl)-2-[morpholin-4-yl(propyl)amino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate
CID 91368866
1-(2,3-dihydro-1H-inden-5-yl)-6-methyl-4-oxopyridazine-3-carboxylic acid
CID 43154903
[1-(2,3-dihydro-1H-inden-5-yl)-6-(morpholin-4-ylmethyl)-4-oxoquinolin-3-yl] propanoate
CID 175240912
8-(2,3-dihydro-1H-inden-5-yl)-2-(4-fluoroanilino)-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 141171388
ethyl 8-(2,3-dihydro-1H-inden-5-yl)-2-[4-(2-methylsulfonylethyl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate
CID 69099129
2-[4-(2-aminoethyl)anilino]-8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 86620190

Frequently Asked Questions

What is the IUPAC name of (3E)-5-butanoyl-1-(2,3-dihydro-1H-inden-5-yl)-3-ethylidene-2-methylidenepyridin-4-one?
The IUPAC name of (3E)-5-butanoyl-1-(2,3-dihydro-1H-inden-5-yl)-3-ethylidene-2-methylidenepyridin-4-one (CID 143666431) is (3E)-5-butanoyl-1-(2,3-dihydro-1H-inden-5-yl)-3-ethylidene-2-methylidenepyridin-4-one.
What is the SMILES notation for (3E)-5-butanoyl-1-(2,3-dihydro-1H-inden-5-yl)-3-ethylidene-2-methylidenepyridin-4-one?
The canonical SMILES for (3E)-5-butanoyl-1-(2,3-dihydro-1H-inden-5-yl)-3-ethylidene-2-methylidenepyridin-4-one is C=c1/c(=C\C)c(=O)c(C(=O)CCC)cn1-c1ccc2c(c1)CCC2.
What is the InChIKey of (3E)-5-butanoyl-1-(2,3-dihydro-1H-inden-5-yl)-3-ethylidene-2-methylidenepyridin-4-one?
The InChIKey is ZZQMHZLJPZBRKC-BLLMUTORSA-N. The full InChI is InChI=1S/C21H23NO2/c1-4-7-20(23)19-13-22(14(3)18(5-2)21(19)24)17-11-10-15-8-6-9-16(15)12-17/h5,10-13H,3-4,6-9H2,1-2H3/b18-5+.
What are the key properties of (3E)-5-butanoyl-1-(2,3-dihydro-1H-inden-5-yl)-3-ethylidene-2-methylidenepyridin-4-one?
(3E)-5-butanoyl-1-(2,3-dihydro-1H-inden-5-yl)-3-ethylidene-2-methylidenepyridin-4-one has a molecular weight of 321.42 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-butanoyl-1-(2,3-dihydro-1H-inden-5-yl)-3-ethylidene-2-methylidenepyridin-4-one is sourced from PubChem (CID 143666431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).