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

C24H22BrClN2O5 — CID 3442471

IUPACethyl 6-amino-4-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(OC)c(OCc2ccc(Cl)cc2)cc1Br
InChIInChI=1S/C24H22BrClN2O5/c1-4-31-24(29)21-13(2)33-23(28)17(11-27)22(21)16-9-19(30-3)20(10-18(16)25)32-12-14-5-7-15(26)8-6-14/h5-10,22H,4,12,28H2,1-3H3
InChIKeyGAXVEQXHLHWNGN-UHFFFAOYSA-N
MW533.81 g/mol
LogP5.33
Rot. Bonds7

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

ethyl 6-amino-4-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate (PubChem CID 3442471) has the molecular formula C24H22BrClN2O5 and a molecular weight of 533.81 g/mol. Its IUPAC name is ethyl 6-amino-4-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-4-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
PubChem CID3442471
Molecular FormulaC24H22BrClN2O5
Molecular Weight533.81 g/mol
Exact Mass532.04
IUPAC Nameethyl 6-amino-4-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(OC)c(OCc2ccc(Cl)cc2)cc1Br
InChIInChI=1S/C24H22BrClN2O5/c1-4-31-24(29)21-13(2)33-23(28)17(11-27)22(21)16-9-19(30-3)20(10-18(16)25)32-12-14-5-7-15(26)8-6-14/h5-10,22H,4,12,28H2,1-3H3
InChIKeyGAXVEQXHLHWNGN-UHFFFAOYSA-N
XLogP5.33
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.81
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 6-amino-4-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (4R)-6-amino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 51389091
(4R)-2-amino-4-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126138335
ethyl 6-amino-4-[2-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169392104
ethyl 6-amino-4-[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 5158113
ethyl 6-amino-4-(2-bromo-5-ethoxy-4-hydroxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169390591
ethyl 6-amino-5-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate
CID 4256930
ethyl 6-amino-4-(2-bromo-5-methoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169390349
ethyl 6-amino-4-[2-[(3-chlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169390997
ethyl 6-amino-4-[5-(bromomethyl)-2-fluorophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169392824
ethyl 4-(2-acetamido-4,5-dimethoxyphenyl)-6-amino-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169391146
ethyl (4S)-6-amino-5-cyano-4-(2,4-dimethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 777256
ethyl 6-amino-5-cyano-4-(2-hydroxy-5-methoxy-4-methylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391104

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-4-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-4-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate (CID 3442471) is ethyl 6-amino-4-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-4-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-4-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(OC)c(OCc2ccc(Cl)cc2)cc1Br.
What is the InChIKey of ethyl 6-amino-4-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is GAXVEQXHLHWNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrClN2O5/c1-4-31-24(29)21-13(2)33-23(28)17(11-27)22(21)16-9-19(30-3)20(10-18(16)25)32-12-14-5-7-15(26)8-6-14/h5-10,22H,4,12,28H2,1-3H3.
What are the key properties of ethyl 6-amino-4-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-4-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 533.81 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-4-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 3442471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).