2-fluoro-4-methylbenzonitrile;prop-1-ene;2,2,4,5-tetramethyl-3H-pyran-6-one

C20H26FNO2 — CID 145005102

IUPAC2-fluoro-4-methylbenzonitrile;prop-1-ene;2,2,4,5-tetramethyl-3H-pyran-6-one
SMILESC=CC.CC1=C(C)C(=O)OC(C)(C)C1.Cc1ccc(C#N)c(F)c1
InChIInChI=1S/C9H14O2.C8H6FN.C3H6/c1-6-5-9(3,4)11-8(10)7(6)2;1-6-2-3-7(5-10)8(9)4-6;1-3-2/h5H2,1-4H3;2-4H,1H3;3H,1H2,2H3
InChIKeyJUNIOXFXRVLVMD-UHFFFAOYSA-N
MW331.43 g/mol
LogP5.25
Rot. Bonds

About 2-fluoro-4-methylbenzonitrile;prop-1-ene;2,2,4,5-tetramethyl-3H-pyran-6-one

2-fluoro-4-methylbenzonitrile;prop-1-ene;2,2,4,5-tetramethyl-3H-pyran-6-one (PubChem CID 145005102) has the molecular formula C20H26FNO2 and a molecular weight of 331.43 g/mol. Its IUPAC name is 2-fluoro-4-methylbenzonitrile;prop-1-ene;2,2,4,5-tetramethyl-3H-pyran-6-one.

Molecular Properties

Compound Name2-fluoro-4-methylbenzonitrile;prop-1-ene;2,2,4,5-tetramethyl-3H-pyran-6-one
PubChem CID145005102
Molecular FormulaC20H26FNO2
Molecular Weight331.43 g/mol
Exact Mass331.19
IUPAC Name2-fluoro-4-methylbenzonitrile;prop-1-ene;2,2,4,5-tetramethyl-3H-pyran-6-one
SMILESC=CC.CC1=C(C)C(=O)OC(C)(C)C1.Cc1ccc(C#N)c(F)c1
InChIInChI=1S/C9H14O2.C8H6FN.C3H6/c1-6-5-9(3,4)11-8(10)7(6)2;1-6-2-3-7(5-10)8(9)4-6;1-3-2/h5H2,1-4H3;2-4H,1H3;3H,1H2,2H3
InChIKeyJUNIOXFXRVLVMD-UHFFFAOYSA-N
XLogP5.25
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.43
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-fluoro-4-methylbenzonitrile;prop-1-ene;2,2,4,5-tetramethyl-3H-pyran-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2-dichloro-4-methylbenzene;5-ethyl-2,2,4-trimethyl-3H-pyran-6-one;prop-1-ene
CID 145005121
1-chloro-4-methylbenzene;5-ethyl-2,2,4-trimethyl-3H-pyran-6-one;prop-1-ene
CID 145005105
2-(hydroxymethyl)-2,4,5-trimethyl-3H-pyran-6-one;5-methyl-2,3-dihydro-1-benzofuran;prop-1-ene
CID 145005124
3,3,6-trimethyl-4H-isochromen-1-one
CID 10867139
2-(2-fluoro-5-methylphenyl)-4-methylbenzonitrile
CID 172915416
2-fluoro-4-[(E)-[(E)-(4-methylphenyl)methylidenehydrazinylidene]methyl]benzonitrile
CID 19368912
2-(1,1-difluoroprop-2-enyl)-4-methylbenzonitrile
CID 142140606
(4-cyano-3-fluorophenyl) 3-(4-methylphenyl)prop-2-enoate
CID 59264016
4-(2,5-dimethylanilino)-2-fluorobenzonitrile
CID 115367051
ethane;ethene;1-ethynyl-2-fluoro-4-methylbenzene
CID 145318075
2-fluoro-5-(4-methylphenyl)benzonitrile
CID 164513731
7-fluoro-2,2-dimethyl-3-oxo-4H-chromene-6-carbonitrile
CID 58376538

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-methylbenzonitrile;prop-1-ene;2,2,4,5-tetramethyl-3H-pyran-6-one?
The IUPAC name of 2-fluoro-4-methylbenzonitrile;prop-1-ene;2,2,4,5-tetramethyl-3H-pyran-6-one (CID 145005102) is 2-fluoro-4-methylbenzonitrile;prop-1-ene;2,2,4,5-tetramethyl-3H-pyran-6-one.
What is the SMILES notation for 2-fluoro-4-methylbenzonitrile;prop-1-ene;2,2,4,5-tetramethyl-3H-pyran-6-one?
The canonical SMILES for 2-fluoro-4-methylbenzonitrile;prop-1-ene;2,2,4,5-tetramethyl-3H-pyran-6-one is C=CC.CC1=C(C)C(=O)OC(C)(C)C1.Cc1ccc(C#N)c(F)c1.
What is the InChIKey of 2-fluoro-4-methylbenzonitrile;prop-1-ene;2,2,4,5-tetramethyl-3H-pyran-6-one?
The InChIKey is JUNIOXFXRVLVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2.C8H6FN.C3H6/c1-6-5-9(3,4)11-8(10)7(6)2;1-6-2-3-7(5-10)8(9)4-6;1-3-2/h5H2,1-4H3;2-4H,1H3;3H,1H2,2H3.
What are the key properties of 2-fluoro-4-methylbenzonitrile;prop-1-ene;2,2,4,5-tetramethyl-3H-pyran-6-one?
2-fluoro-4-methylbenzonitrile;prop-1-ene;2,2,4,5-tetramethyl-3H-pyran-6-one has a molecular weight of 331.43 g/mol, XLogP of 5.25, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-methylbenzonitrile;prop-1-ene;2,2,4,5-tetramethyl-3H-pyran-6-one is sourced from PubChem (CID 145005102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).