3-amino-4-(3-methoxyphenyl)-6,6-dimethyl-8-oxo-5,7-dihydro-4H-chromene-2-carbonitrile

C19H20N2O3 — CID 23857277

IUPAC3-amino-4-(3-methoxyphenyl)-6,6-dimethyl-8-oxo-5,7-dihydro-4H-chromene-2-carbonitrile
SMILESCOc1cccc(C2C(N)=C(C#N)OC3=C2CC(C)(C)CC3=O)c1
InChIInChI=1S/C19H20N2O3/c1-19(2)8-13-16(11-5-4-6-12(7-11)23-3)17(21)15(10-20)24-18(13)14(22)9-19/h4-7,16H,8-9,21H2,1-3H3
InChIKeyAHKOBUAGONOWOY-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.15
Rot. Bonds2

About 3-amino-4-(3-methoxyphenyl)-6,6-dimethyl-8-oxo-5,7-dihydro-4H-chromene-2-carbonitrile

3-amino-4-(3-methoxyphenyl)-6,6-dimethyl-8-oxo-5,7-dihydro-4H-chromene-2-carbonitrile (PubChem CID 23857277) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is 3-amino-4-(3-methoxyphenyl)-6,6-dimethyl-8-oxo-5,7-dihydro-4H-chromene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-4-(3-methoxyphenyl)-6,6-dimethyl-8-oxo-5,7-dihydro-4H-chromene-2-carbonitrile
PubChem CID23857277
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name3-amino-4-(3-methoxyphenyl)-6,6-dimethyl-8-oxo-5,7-dihydro-4H-chromene-2-carbonitrile
SMILESCOc1cccc(C2C(N)=C(C#N)OC3=C2CC(C)(C)CC3=O)c1
InChIInChI=1S/C19H20N2O3/c1-19(2)8-13-16(11-5-4-6-12(7-11)23-3)17(21)15(10-20)24-18(13)14(22)9-19/h4-7,16H,8-9,21H2,1-3H3
InChIKeyAHKOBUAGONOWOY-UHFFFAOYSA-N
XLogP3.15
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

9-(3,4-dimethoxyphenyl)-2,2,7,7-tetramethyl-3,6,8,9-tetrahydro-1H-xanthene-4,5-dione
CID 23909393
2-amino-1-(dimethylamino)-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3862252
methyl (4S)-2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 1010522
(4S)-2-amino-1-(2,6-difluorophenyl)-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1045923
propan-2-yl (4S)-2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 139236241
2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3822340
2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-1-(1H-1,2,4-triazol-5-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 5322357
N-[2-amino-3-cyano-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]benzamide
CID 23914110
(4S)-2-amino-4-[3-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 92643600
(4S)-2-amino-7,7-dimethyl-5-oxo-4-(3-phenylmethoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1035623
2-amino-4-(6-methoxynaphthalen-1-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 132819823
2-(3-methoxyanilino)-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile
CID 66508156

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3-methoxyphenyl)-6,6-dimethyl-8-oxo-5,7-dihydro-4H-chromene-2-carbonitrile?
The IUPAC name of 3-amino-4-(3-methoxyphenyl)-6,6-dimethyl-8-oxo-5,7-dihydro-4H-chromene-2-carbonitrile (CID 23857277) is 3-amino-4-(3-methoxyphenyl)-6,6-dimethyl-8-oxo-5,7-dihydro-4H-chromene-2-carbonitrile.
What is the SMILES notation for 3-amino-4-(3-methoxyphenyl)-6,6-dimethyl-8-oxo-5,7-dihydro-4H-chromene-2-carbonitrile?
The canonical SMILES for 3-amino-4-(3-methoxyphenyl)-6,6-dimethyl-8-oxo-5,7-dihydro-4H-chromene-2-carbonitrile is COc1cccc(C2C(N)=C(C#N)OC3=C2CC(C)(C)CC3=O)c1.
What is the InChIKey of 3-amino-4-(3-methoxyphenyl)-6,6-dimethyl-8-oxo-5,7-dihydro-4H-chromene-2-carbonitrile?
The InChIKey is AHKOBUAGONOWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-19(2)8-13-16(11-5-4-6-12(7-11)23-3)17(21)15(10-20)24-18(13)14(22)9-19/h4-7,16H,8-9,21H2,1-3H3.
What are the key properties of 3-amino-4-(3-methoxyphenyl)-6,6-dimethyl-8-oxo-5,7-dihydro-4H-chromene-2-carbonitrile?
3-amino-4-(3-methoxyphenyl)-6,6-dimethyl-8-oxo-5,7-dihydro-4H-chromene-2-carbonitrile has a molecular weight of 324.38 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3-methoxyphenyl)-6,6-dimethyl-8-oxo-5,7-dihydro-4H-chromene-2-carbonitrile is sourced from PubChem (CID 23857277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).