ethyl 6-amino-4-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate

C26H26ClN3O6 — CID 3896605

About ethyl 6-amino-4-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate

ethyl 6-amino-4-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate (PubChem CID 3896605) has the molecular formula C26H26ClN3O6 and a molecular weight of 511.96 g/mol. Its IUPAC name is ethyl 6-amino-4-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-amino-4-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
• PubChem CID: 3896605
• Molecular Formula: C26H26ClN3O6
• Molecular Weight: 511.96 g/mol
• Exact Mass: 511.15
• IUPAC Name: ethyl 6-amino-4-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
• SMILES: CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(OCC(=O)Nc2cccc(Cl)c2C)c(OC)c1
• InChI: InChI=1S/C26H26ClN3O6/c1-5-34-26(32)23-15(3)36-25(29)17(12-28)24(23)16-9-10-20(21(11-16)33-4)35-13-22(31)30-19-8-6-7-18(27)14(19)2/h6-11,24H,5,13,29H2,1-4H3,(H,30,31)
• InChIKey: MZAXZNFJPDQFOD-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 132.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.96
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-4-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?

The IUPAC name of ethyl 6-amino-4-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate (CID 3896605) is ethyl 6-amino-4-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate.

What is the SMILES notation for ethyl 6-amino-4-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?

The canonical SMILES for ethyl 6-amino-4-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(OCC(=O)Nc2cccc(Cl)c2C)c(OC)c1.

What is the InChIKey of ethyl 6-amino-4-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?

The InChIKey is MZAXZNFJPDQFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O6/c1-5-34-26(32)23-15(3)36-25(29)17(12-28)24(23)16-9-10-20(21(11-16)33-4)35-13-22(31)30-19-8-6-7-18(27)14(19)2/h6-11,24H,5,13,29H2,1-4H3,(H,30,31).

What are the key properties of ethyl 6-amino-4-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?

ethyl 6-amino-4-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 511.96 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-amino-4-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 3896605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).