2-amino-4-[3-[(4-chlorophenoxy)methyl]-2,4,6-trimethylphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile

C26H25ClN2O3 — CID 4584013

About 2-amino-4-[3-[(4-chlorophenoxy)methyl]-2,4,6-trimethylphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile

2-amino-4-[3-[(4-chlorophenoxy)methyl]-2,4,6-trimethylphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 4584013) has the molecular formula C26H25ClN2O3 and a molecular weight of 448.95 g/mol. Its IUPAC name is 2-amino-4-[3-[(4-chlorophenoxy)methyl]-2,4,6-trimethylphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[3-[(4-chlorophenoxy)methyl]-2,4,6-trimethylphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
• PubChem CID: 4584013
• Molecular Formula: C26H25ClN2O3
• Molecular Weight: 448.95 g/mol
• Exact Mass: 448.16
• IUPAC Name: 2-amino-4-[3-[(4-chlorophenoxy)methyl]-2,4,6-trimethylphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
• SMILES: Cc1cc(C)c(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)c(C)c1COc1ccc(Cl)cc1
• InChI: InChI=1S/C26H25ClN2O3/c1-14-11-15(2)23(16(3)20(14)13-31-18-9-7-17(27)8-10-18)24-19(12-28)26(29)32-22-6-4-5-21(30)25(22)24/h7-11,24H,4-6,13,29H2,1-3H3
• InChIKey: ZTKDETAUYPTBFI-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 85.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.95
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-[(4-chlorophenoxy)methyl]-2,4,6-trimethylphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?

The IUPAC name of 2-amino-4-[3-[(4-chlorophenoxy)methyl]-2,4,6-trimethylphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 4584013) is 2-amino-4-[3-[(4-chlorophenoxy)methyl]-2,4,6-trimethylphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[3-[(4-chlorophenoxy)methyl]-2,4,6-trimethylphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[3-[(4-chlorophenoxy)methyl]-2,4,6-trimethylphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is Cc1cc(C)c(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)c(C)c1COc1ccc(Cl)cc1.

What is the InChIKey of 2-amino-4-[3-[(4-chlorophenoxy)methyl]-2,4,6-trimethylphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?

The InChIKey is ZTKDETAUYPTBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O3/c1-14-11-15(2)23(16(3)20(14)13-31-18-9-7-17(27)8-10-18)24-19(12-28)26(29)32-22-6-4-5-21(30)25(22)24/h7-11,24H,4-6,13,29H2,1-3H3.

What are the key properties of 2-amino-4-[3-[(4-chlorophenoxy)methyl]-2,4,6-trimethylphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?

2-amino-4-[3-[(4-chlorophenoxy)methyl]-2,4,6-trimethylphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 448.95 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[3-[(4-chlorophenoxy)methyl]-2,4,6-trimethylphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 4584013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).