ethyl (4R)-6-amino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate

C23H20BrClN2O4 — CID 51389091

About ethyl (4R)-6-amino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate

ethyl (4R)-6-amino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate (PubChem CID 51389091) has the molecular formula C23H20BrClN2O4 and a molecular weight of 503.78 g/mol. Its IUPAC name is ethyl (4R)-6-amino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (4R)-6-amino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
• PubChem CID: 51389091
• Molecular Formula: C23H20BrClN2O4
• Molecular Weight: 503.78 g/mol
• Exact Mass: 502.03
• IUPAC Name: ethyl (4R)-6-amino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
• SMILES: CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1c1cc(Br)ccc1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C23H20BrClN2O4/c1-3-29-23(28)20-13(2)31-22(27)18(11-26)21(20)17-10-15(24)6-9-19(17)30-12-14-4-7-16(25)8-5-14/h4-10,21H,3,12,27H2,1-2H3/t21-/m1/s1
• InChIKey: GXXQXZMFSHICTI-OAQYLSRUSA-N
• XLogP: 5.33
• TPSA: 94.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.78
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-amino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?

The IUPAC name of ethyl (4R)-6-amino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate (CID 51389091) is ethyl (4R)-6-amino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate.

What is the SMILES notation for ethyl (4R)-6-amino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?

The canonical SMILES for ethyl (4R)-6-amino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1c1cc(Br)ccc1OCc1ccc(Cl)cc1.

What is the InChIKey of ethyl (4R)-6-amino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?

The InChIKey is GXXQXZMFSHICTI-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H20BrClN2O4/c1-3-29-23(28)20-13(2)31-22(27)18(11-26)21(20)17-10-15(24)6-9-19(17)30-12-14-4-7-16(25)8-5-14/h4-10,21H,3,12,27H2,1-2H3/t21-/m1/s1.

What are the key properties of ethyl (4R)-6-amino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?

ethyl (4R)-6-amino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 503.78 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4R)-6-amino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 51389091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).