4a-methyl-5-oxo-2-phenacyl-2,3,4,6,7,8-hexahydrochromene-8a-carbonitrile

C19H21NO3 — CID 132595301

IUPAC4a-methyl-5-oxo-2-phenacyl-2,3,4,6,7,8-hexahydrochromene-8a-carbonitrile
SMILESCC12CCC(CC(=O)c3ccccc3)OC1(C#N)CCCC2=O
InChIInChI=1S/C19H21NO3/c1-18-11-9-15(12-16(21)14-6-3-2-4-7-14)23-19(18,13-20)10-5-8-17(18)22/h2-4,6-7,15H,5,8-12H2,1H3
InChIKeyFPQXTHKQBSHODY-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.46
Rot. Bonds3

About 4a-methyl-5-oxo-2-phenacyl-2,3,4,6,7,8-hexahydrochromene-8a-carbonitrile

4a-methyl-5-oxo-2-phenacyl-2,3,4,6,7,8-hexahydrochromene-8a-carbonitrile (PubChem CID 132595301) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 4a-methyl-5-oxo-2-phenacyl-2,3,4,6,7,8-hexahydrochromene-8a-carbonitrile.

Molecular Properties

Compound Name4a-methyl-5-oxo-2-phenacyl-2,3,4,6,7,8-hexahydrochromene-8a-carbonitrile
PubChem CID132595301
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name4a-methyl-5-oxo-2-phenacyl-2,3,4,6,7,8-hexahydrochromene-8a-carbonitrile
SMILESCC12CCC(CC(=O)c3ccccc3)OC1(C#N)CCCC2=O
InChIInChI=1S/C19H21NO3/c1-18-11-9-15(12-16(21)14-6-3-2-4-7-14)23-19(18,13-20)10-5-8-17(18)22/h2-4,6-7,15H,5,8-12H2,1H3
InChIKeyFPQXTHKQBSHODY-UHFFFAOYSA-N
XLogP3.46
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,3,6,6-Tetramethyl-9-(4-cyanophenyl)-1,8-dioxooctahydroxanthene
CID 145916128
(2R,6S)-6-phenacyl-2-propan-2-yloxane-2-carbonitrile
CID 166439018
4-(2-Acetylphenyl)oxane-4-carbonitrile
CID 117864101
4-[2-(2,2-Dimethylpropanoyl)phenyl]oxane-4-carbonitrile
CID 121431879
4-(2-Propanoylphenyl)oxane-4-carbonitrile
CID 132170573
(2S,4aR,8aS)-2-benzyl-4a,8,8-trimethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile
CID 135263653
(2R,4aR,8aS)-2-benzyl-4a,8,8-trimethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile
CID 135263663
(2S,4aS,8aR)-2-benzyl-4a,8,8-trimethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile
CID 135263670
(2R,4aS,8aR)-2-benzyl-4a,8,8-trimethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile
CID 135263676
Propan-2-yl 2-benzoyl-3-cyano-3-methylbutanoate
CID 141739930
Ethyl 3-cyano-3-methyl-2-(2-methylbenzoyl)butanoate
CID 141739938
Ethyl 2-benzoyl-3-cyano-3,5-dimethylhexanoate
CID 141739950

Frequently Asked Questions

What is the IUPAC name of 4a-methyl-5-oxo-2-phenacyl-2,3,4,6,7,8-hexahydrochromene-8a-carbonitrile?
The IUPAC name of 4a-methyl-5-oxo-2-phenacyl-2,3,4,6,7,8-hexahydrochromene-8a-carbonitrile (CID 132595301) is 4a-methyl-5-oxo-2-phenacyl-2,3,4,6,7,8-hexahydrochromene-8a-carbonitrile.
What is the SMILES notation for 4a-methyl-5-oxo-2-phenacyl-2,3,4,6,7,8-hexahydrochromene-8a-carbonitrile?
The canonical SMILES for 4a-methyl-5-oxo-2-phenacyl-2,3,4,6,7,8-hexahydrochromene-8a-carbonitrile is CC12CCC(CC(=O)c3ccccc3)OC1(C#N)CCCC2=O.
What is the InChIKey of 4a-methyl-5-oxo-2-phenacyl-2,3,4,6,7,8-hexahydrochromene-8a-carbonitrile?
The InChIKey is FPQXTHKQBSHODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-18-11-9-15(12-16(21)14-6-3-2-4-7-14)23-19(18,13-20)10-5-8-17(18)22/h2-4,6-7,15H,5,8-12H2,1H3.
What are the key properties of 4a-methyl-5-oxo-2-phenacyl-2,3,4,6,7,8-hexahydrochromene-8a-carbonitrile?
4a-methyl-5-oxo-2-phenacyl-2,3,4,6,7,8-hexahydrochromene-8a-carbonitrile has a molecular weight of 311.38 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-methyl-5-oxo-2-phenacyl-2,3,4,6,7,8-hexahydrochromene-8a-carbonitrile is sourced from PubChem (CID 132595301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).