methyl 4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)benzoate

C20H20N2O4 — CID 3155411

IUPACmethyl 4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)benzoate
SMILESCOC(=O)c1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C20H20N2O4/c1-20(2)8-14(23)17-15(9-20)26-18(22)13(10-21)16(17)11-4-6-12(7-5-11)19(24)25-3/h4-7,16H,8-9,22H2,1-3H3
InChIKeyUBVCXYTVNQJOJJ-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.92
Rot. Bonds2

About methyl 4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)benzoate

methyl 4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)benzoate (PubChem CID 3155411) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is methyl 4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)benzoate
PubChem CID3155411
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Namemethyl 4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)benzoate
SMILESCOC(=O)c1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C20H20N2O4/c1-20(2)8-14(23)17-15(9-20)26-18(22)13(10-21)16(17)11-4-6-12(7-5-11)19(24)25-3/h4-7,16H,8-9,22H2,1-3H3
InChIKeyUBVCXYTVNQJOJJ-UHFFFAOYSA-N
XLogP2.92
TPSA102.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)benzoate?
The IUPAC name of methyl 4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)benzoate (CID 3155411) is methyl 4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)benzoate.
What is the SMILES notation for methyl 4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)benzoate?
The canonical SMILES for methyl 4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)benzoate is COC(=O)c1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1.
What is the InChIKey of methyl 4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)benzoate?
The InChIKey is UBVCXYTVNQJOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-20(2)8-14(23)17-15(9-20)26-18(22)13(10-21)16(17)11-4-6-12(7-5-11)19(24)25-3/h4-7,16H,8-9,22H2,1-3H3.
What are the key properties of methyl 4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)benzoate?
methyl 4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)benzoate has a molecular weight of 352.39 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)benzoate is sourced from PubChem (CID 3155411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).