ethyl 4-[4-cyano-6-[(2,6-dichlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate

C19H16Cl2N2O4 — CID 162742626

IUPACethyl 4-[4-cyano-6-[(2,6-dichlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1nc(Cc2c(Cl)cccc2Cl)cc(C#N)c1O
InChIInChI=1S/C19H16Cl2N2O4/c1-2-27-17(25)7-6-16(24)18-19(26)11(10-22)8-12(23-18)9-13-14(20)4-3-5-15(13)21/h3-5,8,26H,2,6-7,9H2,1H3
InChIKeyNQWNIAUEDRLDPH-UHFFFAOYSA-N
MW407.25 g/mol
LogP4.08
Rot. Bonds7

About ethyl 4-[4-cyano-6-[(2,6-dichlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate

ethyl 4-[4-cyano-6-[(2,6-dichlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate (PubChem CID 162742626) has the molecular formula C19H16Cl2N2O4 and a molecular weight of 407.25 g/mol. Its IUPAC name is ethyl 4-[4-cyano-6-[(2,6-dichlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-cyano-6-[(2,6-dichlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate
PubChem CID162742626
Molecular FormulaC19H16Cl2N2O4
Molecular Weight407.25 g/mol
Exact Mass406.05
IUPAC Nameethyl 4-[4-cyano-6-[(2,6-dichlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1nc(Cc2c(Cl)cccc2Cl)cc(C#N)c1O
InChIInChI=1S/C19H16Cl2N2O4/c1-2-27-17(25)7-6-16(24)18-19(26)11(10-22)8-12(23-18)9-13-14(20)4-3-5-15(13)21/h3-5,8,26H,2,6-7,9H2,1H3
InChIKeyNQWNIAUEDRLDPH-UHFFFAOYSA-N
XLogP4.08
TPSA100.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.25
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[4-cyano-6-[(2,6-dichlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate with MolForge

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Related Compounds

ethyl 4-[4-cyano-6-[(3,5-dichlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162743019
ethyl 4-[6-[(2-benzylphenyl)methyl]-4-cyano-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162742775
ethyl 4-[4-cyano-3-hydroxy-6-[[2-methoxy-6-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-4-oxobutanoate
CID 162742728
ethyl 4-[6-(2-chloro-4-methylphenyl)-4-cyano-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162743055
4-[4-cyano-6-[(2,6-dichloro-3-methylphenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid
CID 162742943
ethyl 4-[6-[(2,6-dichloro-4-methylphenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162743053
ethyl 4-[4-bromo-6-[(2-chlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162743032
ethyl 4-[4-cyano-3-hydroxy-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-4-oxobutanoate
CID 162742976
4-[4-cyano-6-[(4-cyano-2,6-dimethylphenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid
CID 162742435
ethyl 4-(5-cyano-3-hydroxyquinolin-2-yl)-4-oxobutanoate
CID 167492071
ethyl 4-[3-cyano-5-[(2,6-dimethylphenyl)methyl]-2-hydroxyphenyl]-4-oxobutanoate
CID 162742413
ethyl 4-[4-bromo-6-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162742567

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-cyano-6-[(2,6-dichlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-cyano-6-[(2,6-dichlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate (CID 162742626) is ethyl 4-[4-cyano-6-[(2,6-dichlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-cyano-6-[(2,6-dichlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-cyano-6-[(2,6-dichlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate is CCOC(=O)CCC(=O)c1nc(Cc2c(Cl)cccc2Cl)cc(C#N)c1O.
What is the InChIKey of ethyl 4-[4-cyano-6-[(2,6-dichlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate?
The InChIKey is NQWNIAUEDRLDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2O4/c1-2-27-17(25)7-6-16(24)18-19(26)11(10-22)8-12(23-18)9-13-14(20)4-3-5-15(13)21/h3-5,8,26H,2,6-7,9H2,1H3.
What are the key properties of ethyl 4-[4-cyano-6-[(2,6-dichlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate?
ethyl 4-[4-cyano-6-[(2,6-dichlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate has a molecular weight of 407.25 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-cyano-6-[(2,6-dichlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate is sourced from PubChem (CID 162742626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).