4-(1,3-dicyclopropyl-1,3-dioxopropan-2-yl)oxy-2,6-dimethylbenzonitrile

C18H19NO3 — CID 59709122

IUPAC4-(1,3-dicyclopropyl-1,3-dioxopropan-2-yl)oxy-2,6-dimethylbenzonitrile
SMILESCc1cc(OC(C(=O)C2CC2)C(=O)C2CC2)cc(C)c1C#N
InChIInChI=1S/C18H19NO3/c1-10-7-14(8-11(2)15(10)9-19)22-18(16(20)12-3-4-12)17(21)13-5-6-13/h7-8,12-13,18H,3-6H2,1-2H3
InChIKeyGXXCOQPRSCHBFS-UHFFFAOYSA-N
MW297.35 g/mol
LogP2.88
Rot. Bonds6

About 4-(1,3-dicyclopropyl-1,3-dioxopropan-2-yl)oxy-2,6-dimethylbenzonitrile

4-(1,3-dicyclopropyl-1,3-dioxopropan-2-yl)oxy-2,6-dimethylbenzonitrile (PubChem CID 59709122) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 4-(1,3-dicyclopropyl-1,3-dioxopropan-2-yl)oxy-2,6-dimethylbenzonitrile.

Molecular Properties

Compound Name4-(1,3-dicyclopropyl-1,3-dioxopropan-2-yl)oxy-2,6-dimethylbenzonitrile
PubChem CID59709122
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name4-(1,3-dicyclopropyl-1,3-dioxopropan-2-yl)oxy-2,6-dimethylbenzonitrile
SMILESCc1cc(OC(C(=O)C2CC2)C(=O)C2CC2)cc(C)c1C#N
InChIInChI=1S/C18H19NO3/c1-10-7-14(8-11(2)15(10)9-19)22-18(16(20)12-3-4-12)17(21)13-5-6-13/h7-8,12-13,18H,3-6H2,1-2H3
InChIKeyGXXCOQPRSCHBFS-UHFFFAOYSA-N
XLogP2.88
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(4-cyano-3,5-dimethylphenoxy)acetic acid
CID 141147610
4-[(E)-3-cyclobutyl-1-(dimethylamino)-3-oxoprop-1-en-2-yl]oxy-2,6-dimethylbenzonitrile
CID 71049360
2,6-dimethyl-4-[(4-methylcyclohexyl)methoxy]benzonitrile
CID 66585049
2-[4-(4-cyano-3,5-dimethylphenoxy)-3-cyclopropyl-5-(hydroxymethyl)pyrazol-1-yl]propanamide
CID 90971058
2-(4-cyano-3,5-dimethylphenyl)-2-hydroxyacetic acid
CID 171015674
N-(4-cyano-3,5-dimethylphenyl)acetamide
CID 171976448
N-[2-(4-cyano-3,5-dimethylphenoxy)-2-azaspiro[3.3]heptan-6-yl]-2-propan-2-ylpyrimidine-5-carboxamide;ethane
CID 176984874
2-(cyclopropanecarbonyl)-3-(2,3-dimethylphenyl)-3-oxopropanenitrile
CID 58165874
2-(cyclopropanecarbonyl)-3-[2-methyl-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile
CID 23505234
N-[(1R,3R)-3-(4-cyano-3,5-dimethylphenoxy)cyclopentyl]-2-methylpyrimidine-5-carboxamide
CID 163267588
ethyl 4-(4-cyano-3,5-dimethylphenoxy)-3-cyclopropyl-1-methylpyrazole-5-carboxylate
CID 69174067
1-(3-cyano-4,6-dimethyl-2-pyridinyl)-N-propan-2-ylpiperidine-4-carboxamide
CID 171992682

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dicyclopropyl-1,3-dioxopropan-2-yl)oxy-2,6-dimethylbenzonitrile?
The IUPAC name of 4-(1,3-dicyclopropyl-1,3-dioxopropan-2-yl)oxy-2,6-dimethylbenzonitrile (CID 59709122) is 4-(1,3-dicyclopropyl-1,3-dioxopropan-2-yl)oxy-2,6-dimethylbenzonitrile.
What is the SMILES notation for 4-(1,3-dicyclopropyl-1,3-dioxopropan-2-yl)oxy-2,6-dimethylbenzonitrile?
The canonical SMILES for 4-(1,3-dicyclopropyl-1,3-dioxopropan-2-yl)oxy-2,6-dimethylbenzonitrile is Cc1cc(OC(C(=O)C2CC2)C(=O)C2CC2)cc(C)c1C#N.
What is the InChIKey of 4-(1,3-dicyclopropyl-1,3-dioxopropan-2-yl)oxy-2,6-dimethylbenzonitrile?
The InChIKey is GXXCOQPRSCHBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-10-7-14(8-11(2)15(10)9-19)22-18(16(20)12-3-4-12)17(21)13-5-6-13/h7-8,12-13,18H,3-6H2,1-2H3.
What are the key properties of 4-(1,3-dicyclopropyl-1,3-dioxopropan-2-yl)oxy-2,6-dimethylbenzonitrile?
4-(1,3-dicyclopropyl-1,3-dioxopropan-2-yl)oxy-2,6-dimethylbenzonitrile has a molecular weight of 297.35 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dicyclopropyl-1,3-dioxopropan-2-yl)oxy-2,6-dimethylbenzonitrile is sourced from PubChem (CID 59709122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).