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

C24H21N3O4 — CID 169390911

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

ethyl 6-amino-5-cyano-4-[3-[(2-cyanophenyl)methoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate (PubChem CID 169390911) has the molecular formula C24H21N3O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-[3-[(2-cyanophenyl)methoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-amino-5-cyano-4-[3-[(2-cyanophenyl)methoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate
• PubChem CID: 169390911
• Molecular Formula: C24H21N3O4
• Molecular Weight: 415.45 g/mol
• Exact Mass: 415.15
• IUPAC Name: ethyl 6-amino-5-cyano-4-[3-[(2-cyanophenyl)methoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate
• SMILES: CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccc(OCc2ccccc2C#N)c1
• InChI: InChI=1S/C24H21N3O4/c1-3-29-24(28)21-15(2)31-23(27)20(13-26)22(21)16-9-6-10-19(11-16)30-14-18-8-5-4-7-17(18)12-25/h4-11,22H,3,14,27H2,1-2H3
• InChIKey: YOQLCLRHRUXCKX-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 118.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.45
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 6-amino-5-cyano-4-[3-[(2-cyanophenyl)methoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate (CID 169390911) is ethyl 6-amino-5-cyano-4-[3-[(2-cyanophenyl)methoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate.

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

The canonical SMILES for ethyl 6-amino-5-cyano-4-[3-[(2-cyanophenyl)methoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccc(OCc2ccccc2C#N)c1.

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

The InChIKey is YOQLCLRHRUXCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4/c1-3-29-24(28)21-15(2)31-23(27)20(13-26)22(21)16-9-6-10-19(11-16)30-14-18-8-5-4-7-17(18)12-25/h4-11,22H,3,14,27H2,1-2H3.

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

ethyl 6-amino-5-cyano-4-[3-[(2-cyanophenyl)methoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 415.45 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-amino-5-cyano-4-[3-[(2-cyanophenyl)methoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 169390911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).