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

C27H28ClN3O6 — CID 3930188

IUPACethyl 6-amino-4-[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(OCC(=O)Nc2cc(Cl)ccc2C)c(OCC)c1
InChIInChI=1S/C27H28ClN3O6/c1-5-34-22-11-17(25-19(13-29)26(30)37-16(4)24(25)27(33)35-6-2)8-10-21(22)36-14-23(32)31-20-12-18(28)9-7-15(20)3/h7-12,25H,5-6,14,30H2,1-4H3,(H,31,32)
InChIKeyOODBKABRFOBBIU-UHFFFAOYSA-N
MW525.99 g/mol
LogP4.71
Rot. Bonds9

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

ethyl 6-amino-4-[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate (PubChem CID 3930188) has the molecular formula C27H28ClN3O6 and a molecular weight of 525.99 g/mol. Its IUPAC name is ethyl 6-amino-4-[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-4-[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
PubChem CID3930188
Molecular FormulaC27H28ClN3O6
Molecular Weight525.99 g/mol
Exact Mass525.17
IUPAC Nameethyl 6-amino-4-[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(OCC(=O)Nc2cc(Cl)ccc2C)c(OCC)c1
InChIInChI=1S/C27H28ClN3O6/c1-5-34-22-11-17(25-19(13-29)26(30)37-16(4)24(25)27(33)35-6-2)8-10-21(22)36-14-23(32)31-20-12-18(28)9-7-15(20)3/h7-12,25H,5-6,14,30H2,1-4H3,(H,31,32)
InChIKeyOODBKABRFOBBIU-UHFFFAOYSA-N
XLogP4.71
TPSA132.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.99
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

ethyl 6-amino-4-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3896605
ethyl 6-amino-4-[4-(2-chlorobenzoyl)oxy-3-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169391856
ethyl 6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2839129
ethyl 6-amino-5-cyano-4-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 3637156
ethyl 6-amino-5-cyano-4-[4-(2,4-dichlorophenoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169392254
ethyl 6-amino-5-cyano-4-[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 4267394
ethyl 6-amino-5-cyano-2-methyl-4-[4-methyl-3-(3-methylbutoxy)phenyl]-4H-pyran-3-carboxylate
CID 169390975
[2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 19123960
ethyl 6-amino-5-cyano-4-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 4566377
ethyl 6-amino-4-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 5191435
2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-ethoxyphenoxy]-N-(4-bromo-2-methylphenyl)acetamide
CID 3991777
ethyl 6-amino-4-[3-(chloromethyl)-4-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169390498

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-4-[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-4-[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate (CID 3930188) is ethyl 6-amino-4-[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-4-[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-4-[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(OCC(=O)Nc2cc(Cl)ccc2C)c(OCC)c1.
What is the InChIKey of ethyl 6-amino-4-[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is OODBKABRFOBBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O6/c1-5-34-22-11-17(25-19(13-29)26(30)37-16(4)24(25)27(33)35-6-2)8-10-21(22)36-14-23(32)31-20-12-18(28)9-7-15(20)3/h7-12,25H,5-6,14,30H2,1-4H3,(H,31,32).
What are the key properties of ethyl 6-amino-4-[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-4-[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 525.99 g/mol, XLogP of 4.71, 9 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-(5-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 3930188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).