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

C19H20N2O3 — CID 3603149

IUPAC4-amino-2-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-2H-chromene-3-carbonitrile
SMILESCOc1ccc(C2OC3=C(C(=O)CC(C)(C)C3)C(N)=C2C#N)cc1
InChIInChI=1S/C19H20N2O3/c1-19(2)8-14(22)16-15(9-19)24-18(13(10-20)17(16)21)11-4-6-12(23-3)7-5-11/h4-7,18H,8-9,21H2,1-3H3
InChIKeyWDISBTDPEIHQJZ-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.15
Rot. Bonds2

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

4-amino-2-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-2H-chromene-3-carbonitrile (PubChem CID 3603149) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is 4-amino-2-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-2H-chromene-3-carbonitrile.

Molecular Properties

Compound Name4-amino-2-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-2H-chromene-3-carbonitrile
PubChem CID3603149
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name4-amino-2-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-2H-chromene-3-carbonitrile
SMILESCOc1ccc(C2OC3=C(C(=O)CC(C)(C)C3)C(N)=C2C#N)cc1
InChIInChI=1S/C19H20N2O3/c1-19(2)8-14(22)16-15(9-19)24-18(13(10-20)17(16)21)11-4-6-12(23-3)7-5-11/h4-7,18H,8-9,21H2,1-3H3
InChIKeyWDISBTDPEIHQJZ-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

(2R)-4-amino-7,7-dimethyl-2-(3-nitrophenyl)-5-oxo-6,8-dihydro-2H-chromene-3-carbonitrile
CID 6543601
4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-sulfanyl-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3302837
4-amino-2-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1-phenyl-6,8-dihydro-2H-quinoline-3-carbonitrile
CID 139231490
(4R)-2-amino-7,7-dimethyl-5-oxo-4-(4-propan-2-yloxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1087984
[4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenyl] acetate
CID 1243376
2-amino-4-(6-methoxynaphthalen-1-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 132819823
(4R)-2-amino-4-(4-fluorophenyl)-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1041356
2-amino-7,7-dimethyl-5-oxo-4-(4-prop-2-ynoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3154983
2-amino-4-[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 4574177
2-amino-4-(2-chloro-7-methoxyquinolin-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3167679
methyl 2-[4-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenoxy]acetate
CID 1096106
2-amino-7,7-dimethyl-5-oxo-4-(4-phenylmethoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3817237

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-2H-chromene-3-carbonitrile?
The IUPAC name of 4-amino-2-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-2H-chromene-3-carbonitrile (CID 3603149) is 4-amino-2-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-2H-chromene-3-carbonitrile.
What is the SMILES notation for 4-amino-2-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-2H-chromene-3-carbonitrile?
The canonical SMILES for 4-amino-2-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-2H-chromene-3-carbonitrile is COc1ccc(C2OC3=C(C(=O)CC(C)(C)C3)C(N)=C2C#N)cc1.
What is the InChIKey of 4-amino-2-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-2H-chromene-3-carbonitrile?
The InChIKey is WDISBTDPEIHQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-19(2)8-14(22)16-15(9-19)24-18(13(10-20)17(16)21)11-4-6-12(23-3)7-5-11/h4-7,18H,8-9,21H2,1-3H3.
What are the key properties of 4-amino-2-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-2H-chromene-3-carbonitrile?
4-amino-2-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-2H-chromene-3-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 4-amino-2-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-2H-chromene-3-carbonitrile is sourced from PubChem (CID 3603149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).