3-[(1E,4E)-3-oxo-5-(1-pentan-2-ylimidazol-2-yl)penta-1,4-dienyl]chromen-4-one

C22H22N2O3 — CID 122192033

IUPAC3-[(1E,4E)-3-oxo-5-(1-pentan-2-ylimidazol-2-yl)penta-1,4-dienyl]chromen-4-one
SMILESCCCC(C)n1ccnc1/C=C/C(=O)/C=C/c1coc2ccccc2c1=O
InChIInChI=1S/C22H22N2O3/c1-3-6-16(2)24-14-13-23-21(24)12-11-18(25)10-9-17-15-27-20-8-5-4-7-19(20)22(17)26/h4-5,7-16H,3,6H2,1-2H3/b10-9+,12-11+
InChIKeyZAXPSAMAXKLZNM-HULFFUFUSA-N
MW362.43 g/mol
LogP4.65
Rot. Bonds7

About 3-[(1E,4E)-3-oxo-5-(1-pentan-2-ylimidazol-2-yl)penta-1,4-dienyl]chromen-4-one

3-[(1E,4E)-3-oxo-5-(1-pentan-2-ylimidazol-2-yl)penta-1,4-dienyl]chromen-4-one (PubChem CID 122192033) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is 3-[(1E,4E)-3-oxo-5-(1-pentan-2-ylimidazol-2-yl)penta-1,4-dienyl]chromen-4-one.

Molecular Properties

Compound Name3-[(1E,4E)-3-oxo-5-(1-pentan-2-ylimidazol-2-yl)penta-1,4-dienyl]chromen-4-one
PubChem CID122192033
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name3-[(1E,4E)-3-oxo-5-(1-pentan-2-ylimidazol-2-yl)penta-1,4-dienyl]chromen-4-one
SMILESCCCC(C)n1ccnc1/C=C/C(=O)/C=C/c1coc2ccccc2c1=O
InChIInChI=1S/C22H22N2O3/c1-3-6-16(2)24-14-13-23-21(24)12-11-18(25)10-9-17-15-27-20-8-5-4-7-19(20)22(17)26/h4-5,7-16H,3,6H2,1-2H3/b10-9+,12-11+
InChIKeyZAXPSAMAXKLZNM-HULFFUFUSA-N
XLogP4.65
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-((1H-imidazol-1-yl)methyl)-4H-chromen-4-one
CID 10585323
3-((1H-imidazol-1-yl)methyl)-9H-xanthen-9-one
CID 10588478
3-(2-(4-Methoxyphenyl)-2-oxoethyl)-1-methyl-1H-imidazol-3-ium bromide
CID 2881486
4-[(R)-1H-imidazol-1-yl(4-oxo-4H-chromen-3-yl)methyl]benzonitrile
CID 11544414
4-[(S)-1H-imidazol-1-yl(4-oxo-4H-chromen-3-yl)methyl]benzonitrile
CID 11573432
3-[(S)-(4-bromophenyl)(1H-imidazol-1-yl)methyl]-4H-chromen-4-one
CID 11639518
3-[(R)-(4-bromophenyl)(1H-imidazol-1-yl)methyl]-4H-chromen-4-one
CID 11696602
3-(Imidazolylmethyl)flavone
CID 11847316
4-(3-((1H-imidazol-1-yl)methyl)-4-oxo-4H-chromen-2-yl)benzonitrile
CID 11847319
3-((1H-imidazol-1-yl)methyl)-2-(4-methoxyphenyl)-4H-chromen-4-one
CID 11847320
4-Imidazol-1-ylmethylxanthen-9-one
CID 46867542
1-{2-[2-hydroxy-3-(1H-imidazol-1-yl)propoxy]phenyl}ethanone
CID 2963346

Frequently Asked Questions

What is the IUPAC name of 3-[(1E,4E)-3-oxo-5-(1-pentan-2-ylimidazol-2-yl)penta-1,4-dienyl]chromen-4-one?
The IUPAC name of 3-[(1E,4E)-3-oxo-5-(1-pentan-2-ylimidazol-2-yl)penta-1,4-dienyl]chromen-4-one (CID 122192033) is 3-[(1E,4E)-3-oxo-5-(1-pentan-2-ylimidazol-2-yl)penta-1,4-dienyl]chromen-4-one.
What is the SMILES notation for 3-[(1E,4E)-3-oxo-5-(1-pentan-2-ylimidazol-2-yl)penta-1,4-dienyl]chromen-4-one?
The canonical SMILES for 3-[(1E,4E)-3-oxo-5-(1-pentan-2-ylimidazol-2-yl)penta-1,4-dienyl]chromen-4-one is CCCC(C)n1ccnc1/C=C/C(=O)/C=C/c1coc2ccccc2c1=O.
What is the InChIKey of 3-[(1E,4E)-3-oxo-5-(1-pentan-2-ylimidazol-2-yl)penta-1,4-dienyl]chromen-4-one?
The InChIKey is ZAXPSAMAXKLZNM-HULFFUFUSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-3-6-16(2)24-14-13-23-21(24)12-11-18(25)10-9-17-15-27-20-8-5-4-7-19(20)22(17)26/h4-5,7-16H,3,6H2,1-2H3/b10-9+,12-11+.
What are the key properties of 3-[(1E,4E)-3-oxo-5-(1-pentan-2-ylimidazol-2-yl)penta-1,4-dienyl]chromen-4-one?
3-[(1E,4E)-3-oxo-5-(1-pentan-2-ylimidazol-2-yl)penta-1,4-dienyl]chromen-4-one has a molecular weight of 362.43 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E,4E)-3-oxo-5-(1-pentan-2-ylimidazol-2-yl)penta-1,4-dienyl]chromen-4-one is sourced from PubChem (CID 122192033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).