1-(1-methylimidazol-2-yl)-3-(4-methylphenyl)pentane-1,4-dione

C16H18N2O2 — CID 86081819

IUPAC1-(1-methylimidazol-2-yl)-3-(4-methylphenyl)pentane-1,4-dione
SMILESCC(=O)C(CC(=O)c1nccn1C)c1ccc(C)cc1
InChIInChI=1S/C16H18N2O2/c1-11-4-6-13(7-5-11)14(12(2)19)10-15(20)16-17-8-9-18(16)3/h4-9,14H,10H2,1-3H3
InChIKeyRJQRHYIEYBBORW-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.67
Rot. Bonds5

About 1-(1-methylimidazol-2-yl)-3-(4-methylphenyl)pentane-1,4-dione

1-(1-methylimidazol-2-yl)-3-(4-methylphenyl)pentane-1,4-dione (PubChem CID 86081819) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 1-(1-methylimidazol-2-yl)-3-(4-methylphenyl)pentane-1,4-dione.

Molecular Properties

Compound Name1-(1-methylimidazol-2-yl)-3-(4-methylphenyl)pentane-1,4-dione
PubChem CID86081819
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name1-(1-methylimidazol-2-yl)-3-(4-methylphenyl)pentane-1,4-dione
SMILESCC(=O)C(CC(=O)c1nccn1C)c1ccc(C)cc1
InChIInChI=1S/C16H18N2O2/c1-11-4-6-13(7-5-11)14(12(2)19)10-15(20)16-17-8-9-18(16)3/h4-9,14H,10H2,1-3H3
InChIKeyRJQRHYIEYBBORW-UHFFFAOYSA-N
XLogP2.67
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(4-methoxyphenyl)-1-(1-methylimidazol-2-yl)butan-1-one
CID 122382823
3-(4-methylphenyl)-1-phenylpentane-1,4-dione
CID 53348977
(3S)-1-(1-methylimidazol-2-yl)-3-(3-methyl-1H-indol-2-yl)-3-phenylpropan-1-one
CID 132991302
(3S)-4-hydroxy-3-(4-methylphenyl)butan-2-one
CID 122606253
1-(1-methylimidazol-2-yl)-2-propan-2-ylsulfanylethanone
CID 65134336
4-bromo-3-(4-methylphenyl)butan-2-one
CID 90423564
3-(4-methoxyphenyl)-1-(1-methylimidazol-2-yl)-4-nitrobutan-1-one
CID 101457334
2-(dimethylamino)-1-(1-methylimidazol-2-yl)ethanone
CID 79078425
4-(1-methylimidazol-2-yl)-4-oxobutanoic acid
CID 80503766
(3R)-3-methyl-1-(1-methylimidazol-2-yl)decan-1-one
CID 122382821
ethyl 3-(1-methylimidazol-2-yl)-3-oxopropanoate
CID 58066133
1-methyl-N-[1-(5-methyl-2-pyridinyl)propyl]imidazole-2-carboxamide
CID 118763338

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylimidazol-2-yl)-3-(4-methylphenyl)pentane-1,4-dione?
The IUPAC name of 1-(1-methylimidazol-2-yl)-3-(4-methylphenyl)pentane-1,4-dione (CID 86081819) is 1-(1-methylimidazol-2-yl)-3-(4-methylphenyl)pentane-1,4-dione.
What is the SMILES notation for 1-(1-methylimidazol-2-yl)-3-(4-methylphenyl)pentane-1,4-dione?
The canonical SMILES for 1-(1-methylimidazol-2-yl)-3-(4-methylphenyl)pentane-1,4-dione is CC(=O)C(CC(=O)c1nccn1C)c1ccc(C)cc1.
What is the InChIKey of 1-(1-methylimidazol-2-yl)-3-(4-methylphenyl)pentane-1,4-dione?
The InChIKey is RJQRHYIEYBBORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-11-4-6-13(7-5-11)14(12(2)19)10-15(20)16-17-8-9-18(16)3/h4-9,14H,10H2,1-3H3.
What are the key properties of 1-(1-methylimidazol-2-yl)-3-(4-methylphenyl)pentane-1,4-dione?
1-(1-methylimidazol-2-yl)-3-(4-methylphenyl)pentane-1,4-dione has a molecular weight of 270.33 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylimidazol-2-yl)-3-(4-methylphenyl)pentane-1,4-dione is sourced from PubChem (CID 86081819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).