ethyl (4R)-6-amino-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate

C25H25BrN2O4 — CID 994886

About ethyl (4R)-6-amino-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate

ethyl (4R)-6-amino-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate (PubChem CID 994886) has the molecular formula C25H25BrN2O4 and a molecular weight of 497.39 g/mol. Its IUPAC name is ethyl (4R)-6-amino-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (4R)-6-amino-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
• PubChem CID: 994886
• Molecular Formula: C25H25BrN2O4
• Molecular Weight: 497.39 g/mol
• Exact Mass: 496.10
• IUPAC Name: ethyl (4R)-6-amino-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
• SMILES: CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1c1cc(COc2ccc(Br)cc2)c(C)cc1C
• InChI: InChI=1S/C25H25BrN2O4/c1-5-30-25(29)22-16(4)32-24(28)21(12-27)23(22)20-11-17(14(2)10-15(20)3)13-31-19-8-6-18(26)7-9-19/h6-11,23H,5,13,28H2,1-4H3/t23-/m1/s1
• InChIKey: KRDPFWJDDISJOK-HSZRJFAPSA-N
• XLogP: 5.29
• TPSA: 94.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.39
LogP ≤ 5	5.29
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-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?

The IUPAC name of ethyl (4R)-6-amino-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate (CID 994886) is ethyl (4R)-6-amino-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate.

What is the SMILES notation for ethyl (4R)-6-amino-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?

The canonical SMILES for ethyl (4R)-6-amino-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1c1cc(COc2ccc(Br)cc2)c(C)cc1C.

What is the InChIKey of ethyl (4R)-6-amino-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?

The InChIKey is KRDPFWJDDISJOK-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H25BrN2O4/c1-5-30-25(29)22-16(4)32-24(28)21(12-27)23(22)20-11-17(14(2)10-15(20)3)13-31-19-8-6-18(26)7-9-19/h6-11,23H,5,13,28H2,1-4H3/t23-/m1/s1.

What are the key properties of ethyl (4R)-6-amino-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?

ethyl (4R)-6-amino-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 497.39 g/mol, XLogP of 5.29, 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-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 994886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).