(4R)-2-amino-4-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile

C26H25BrN2O4 — CID 126139001

About (4R)-2-amino-4-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile

(4R)-2-amino-4-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 126139001) has the molecular formula C26H25BrN2O4 and a molecular weight of 509.40 g/mol. Its IUPAC name is (4R)-2-amino-4-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

• Compound Name: (4R)-2-amino-4-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
• PubChem CID: 126139001
• Molecular Formula: C26H25BrN2O4
• Molecular Weight: 509.40 g/mol
• Exact Mass: 508.10
• IUPAC Name: (4R)-2-amino-4-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
• SMILES: CCOc1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc(Br)c1OCc1ccc(C)cc1
• InChI: InChI=1S/C26H25BrN2O4/c1-3-31-22-12-17(11-19(27)25(22)32-14-16-9-7-15(2)8-10-16)23-18(13-28)26(29)33-21-6-4-5-20(30)24(21)23/h7-12,23H,3-6,14,29H2,1-2H3/t23-/m1/s1
• InChIKey: LKSBVPWMTRUSJY-HSZRJFAPSA-N
• XLogP: 5.55
• TPSA: 94.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.40
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?

The IUPAC name of (4R)-2-amino-4-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 126139001) is (4R)-2-amino-4-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.

What is the SMILES notation for (4R)-2-amino-4-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?

The canonical SMILES for (4R)-2-amino-4-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is CCOc1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc(Br)c1OCc1ccc(C)cc1.

What is the InChIKey of (4R)-2-amino-4-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?

The InChIKey is LKSBVPWMTRUSJY-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H25BrN2O4/c1-3-31-22-12-17(11-19(27)25(22)32-14-16-9-7-15(2)8-10-16)23-18(13-28)26(29)33-21-6-4-5-20(30)24(21)23/h7-12,23H,3-6,14,29H2,1-2H3/t23-/m1/s1.

What are the key properties of (4R)-2-amino-4-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?

(4R)-2-amino-4-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 509.40 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-2-amino-4-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 126139001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).