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

C21H24N2O5 — CID 2828670

IUPAC2-amino-7,7-dimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCOc1cc(OC)c(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1OC
InChIInChI=1S/C21H24N2O5/c1-21(2)8-13(24)19-17(9-21)28-20(23)12(10-22)18(19)11-6-15(26-4)16(27-5)7-14(11)25-3/h6-7,18H,8-9,23H2,1-5H3
InChIKeyFFVJSEIVXHMZCF-UHFFFAOYSA-N
MW384.43 g/mol
LogP3.16
Rot. Bonds4

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

2-amino-7,7-dimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile (PubChem CID 2828670) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is 2-amino-7,7-dimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-7,7-dimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
PubChem CID2828670
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name2-amino-7,7-dimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCOc1cc(OC)c(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1OC
InChIInChI=1S/C21H24N2O5/c1-21(2)8-13(24)19-17(9-21)28-20(23)12(10-22)18(19)11-6-15(26-4)16(27-5)7-14(11)25-3/h6-7,18H,8-9,23H2,1-5H3
InChIKeyFFVJSEIVXHMZCF-UHFFFAOYSA-N
XLogP3.16
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7,7-dimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile?
The IUPAC name of 2-amino-7,7-dimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile (CID 2828670) is 2-amino-7,7-dimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-7,7-dimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile?
The canonical SMILES for 2-amino-7,7-dimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile is COc1cc(OC)c(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1OC.
What is the InChIKey of 2-amino-7,7-dimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile?
The InChIKey is FFVJSEIVXHMZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-21(2)8-13(24)19-17(9-21)28-20(23)12(10-22)18(19)11-6-15(26-4)16(27-5)7-14(11)25-3/h6-7,18H,8-9,23H2,1-5H3.
What are the key properties of 2-amino-7,7-dimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile?
2-amino-7,7-dimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile has a molecular weight of 384.43 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7,7-dimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile is sourced from PubChem (CID 2828670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).