2-amino-4-(3-ethoxy-4-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile

C25H24N2O4 — CID 2838787

IUPAC2-amino-4-(3-ethoxy-4-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCCOc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(c2ccccc2)C3)ccc1OC
InChIInChI=1S/C25H24N2O4/c1-3-30-21-12-16(9-10-20(21)29-2)23-18(14-26)25(27)31-22-13-17(11-19(28)24(22)23)15-7-5-4-6-8-15/h4-10,12,17,23H,3,11,13,27H2,1-2H3
InChIKeyNRGVUUXXCVXSOD-UHFFFAOYSA-N
MW416.48 g/mol
LogP4.30
Rot. Bonds5

About 2-amino-4-(3-ethoxy-4-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile

2-amino-4-(3-ethoxy-4-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 2838787) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-amino-4-(3-ethoxy-4-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3-ethoxy-4-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID2838787
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Name2-amino-4-(3-ethoxy-4-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCCOc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(c2ccccc2)C3)ccc1OC
InChIInChI=1S/C25H24N2O4/c1-3-30-21-12-16(9-10-20(21)29-2)23-18(14-26)25(27)31-22-13-17(11-19(28)24(22)23)15-7-5-4-6-8-15/h4-10,12,17,23H,3,11,13,27H2,1-2H3
InChIKeyNRGVUUXXCVXSOD-UHFFFAOYSA-N
XLogP4.30
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-ethoxy-4-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(3-ethoxy-4-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 2838787) is 2-amino-4-(3-ethoxy-4-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3-ethoxy-4-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3-ethoxy-4-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile is CCOc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(c2ccccc2)C3)ccc1OC.
What is the InChIKey of 2-amino-4-(3-ethoxy-4-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is NRGVUUXXCVXSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-3-30-21-12-16(9-10-20(21)29-2)23-18(14-26)25(27)31-22-13-17(11-19(28)24(22)23)15-7-5-4-6-8-15/h4-10,12,17,23H,3,11,13,27H2,1-2H3.
What are the key properties of 2-amino-4-(3-ethoxy-4-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile?
2-amino-4-(3-ethoxy-4-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 416.48 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-ethoxy-4-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 2838787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).