2-amino-4-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile

C28H30N2O4 — CID 4045389

About 2-amino-4-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile

2-amino-4-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (PubChem CID 4045389) has the molecular formula C28H30N2O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is 2-amino-4-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
• PubChem CID: 4045389
• Molecular Formula: C28H30N2O4
• Molecular Weight: 458.56 g/mol
• Exact Mass: 458.22
• IUPAC Name: 2-amino-4-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
• SMILES: CCOc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)ccc1OCc1cccc(C)c1
• InChI: InChI=1S/C28H30N2O4/c1-5-32-23-12-19(9-10-22(23)33-16-18-8-6-7-17(2)11-18)25-20(15-29)27(30)34-24-14-28(3,4)13-21(31)26(24)25/h6-12,25H,5,13-14,16,30H2,1-4H3
• InChIKey: XCHILOPODJPVKA-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 94.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.56
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?

The IUPAC name of 2-amino-4-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (CID 4045389) is 2-amino-4-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is CCOc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)ccc1OCc1cccc(C)c1.

What is the InChIKey of 2-amino-4-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?

The InChIKey is XCHILOPODJPVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4/c1-5-32-23-12-19(9-10-22(23)33-16-18-8-6-7-17(2)11-18)25-20(15-29)27(30)34-24-14-28(3,4)13-21(31)26(24)25/h6-12,25H,5,13-14,16,30H2,1-4H3.

What are the key properties of 2-amino-4-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?

2-amino-4-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile has a molecular weight of 458.56 g/mol, XLogP of 5.42, 6 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-[(3-methylphenyl)methoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is sourced from PubChem (CID 4045389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).