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

C23H21ClN2O4 — CID 169390997

IUPACethyl 6-amino-4-[2-[(3-chlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccccc1OCc1cccc(Cl)c1
InChIInChI=1S/C23H21ClN2O4/c1-3-28-23(27)20-14(2)30-22(26)18(12-25)21(20)17-9-4-5-10-19(17)29-13-15-7-6-8-16(24)11-15/h4-11,21H,3,13,26H2,1-2H3
InChIKeyOEVKJIPYMNAAEQ-UHFFFAOYSA-N
MW424.88 g/mol
LogP4.56
Rot. Bonds6

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

ethyl 6-amino-4-[2-[(3-chlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate (PubChem CID 169390997) has the molecular formula C23H21ClN2O4 and a molecular weight of 424.88 g/mol. Its IUPAC name is ethyl 6-amino-4-[2-[(3-chlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-4-[2-[(3-chlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
PubChem CID169390997
Molecular FormulaC23H21ClN2O4
Molecular Weight424.88 g/mol
Exact Mass424.12
IUPAC Nameethyl 6-amino-4-[2-[(3-chlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccccc1OCc1cccc(Cl)c1
InChIInChI=1S/C23H21ClN2O4/c1-3-28-23(27)20-14(2)30-22(26)18(12-25)21(20)17-9-4-5-10-19(17)29-13-15-7-6-8-16(24)11-15/h4-11,21H,3,13,26H2,1-2H3
InChIKeyOEVKJIPYMNAAEQ-UHFFFAOYSA-N
XLogP4.56
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.88
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

ethyl 6-amino-4-[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 5158113
ethyl (4R)-6-amino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 51389091
ethyl 6-amino-5-cyano-4-[2-(cyclopropylmethoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390658
ethyl 6-amino-4-[2-[(2-chlorophenyl)methoxy]-4-fluorophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169390940
ethyl 6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2839129
ethyl 6-amino-4-[5-chloro-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3543266
ethyl 6-amino-5-cyano-2-methyl-4-(2-methyl-4-phenylmethoxyphenyl)-4H-pyran-3-carboxylate
CID 169390505
methyl 6-amino-5-cyano-4-(2-ethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 2892957
(4R)-5-acetyl-2-amino-4-(2-ethoxyphenyl)-6-methyl-4H-pyran-3-carbonitrile
CID 968125
ethyl 6-amino-5-cyano-4-[2-(dimethylcarbamoyloxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391948
ethyl 6-amino-5-cyano-4-(2,6-dichloro-4-phenylmethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169392811
methyl 6-amino-5-cyano-4-(3-ethoxy-2-phenylmethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 4308090

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-4-[2-[(3-chlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-4-[2-[(3-chlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate (CID 169390997) is ethyl 6-amino-4-[2-[(3-chlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-4-[2-[(3-chlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-4-[2-[(3-chlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccccc1OCc1cccc(Cl)c1.
What is the InChIKey of ethyl 6-amino-4-[2-[(3-chlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is OEVKJIPYMNAAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O4/c1-3-28-23(27)20-14(2)30-22(26)18(12-25)21(20)17-9-4-5-10-19(17)29-13-15-7-6-8-16(24)11-15/h4-11,21H,3,13,26H2,1-2H3.
What are the key properties of ethyl 6-amino-4-[2-[(3-chlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-4-[2-[(3-chlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 424.88 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-4-[2-[(3-chlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 169390997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).