ethyl 4-[4-cyano-6-[(3,5-dichlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate

C19H16Cl2N2O4 — CID 162743019

IUPACethyl 4-[4-cyano-6-[(3,5-dichlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1nc(Cc2cc(Cl)cc(Cl)c2)cc(C#N)c1O
InChIInChI=1S/C19H16Cl2N2O4/c1-2-27-17(25)4-3-16(24)18-19(26)12(10-22)8-15(23-18)7-11-5-13(20)9-14(21)6-11/h5-6,8-9,26H,2-4,7H2,1H3
InChIKeyMUAWUYNJZIEWLM-UHFFFAOYSA-N
MW407.25 g/mol
LogP4.08
Rot. Bonds7

About ethyl 4-[4-cyano-6-[(3,5-dichlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate

ethyl 4-[4-cyano-6-[(3,5-dichlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate (PubChem CID 162743019) has the molecular formula C19H16Cl2N2O4 and a molecular weight of 407.25 g/mol. Its IUPAC name is ethyl 4-[4-cyano-6-[(3,5-dichlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-cyano-6-[(3,5-dichlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate
PubChem CID162743019
Molecular FormulaC19H16Cl2N2O4
Molecular Weight407.25 g/mol
Exact Mass406.05
IUPAC Nameethyl 4-[4-cyano-6-[(3,5-dichlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1nc(Cc2cc(Cl)cc(Cl)c2)cc(C#N)c1O
InChIInChI=1S/C19H16Cl2N2O4/c1-2-27-17(25)4-3-16(24)18-19(26)12(10-22)8-15(23-18)7-11-5-13(20)9-14(21)6-11/h5-6,8-9,26H,2-4,7H2,1H3
InChIKeyMUAWUYNJZIEWLM-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-[(3,5-dichlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[4-cyano-6-[(2,6-dichlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162742626
ethyl 4-[6-[(2-benzylphenyl)methyl]-4-cyano-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162742775
ethyl 4-[6-(2-chloro-4-methylphenyl)-4-cyano-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162743055
ethyl 4-[4-cyano-3-hydroxy-6-[[2-methoxy-6-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-4-oxobutanoate
CID 162742728
4-[4-cyano-6-[(4-cyano-2,6-dimethylphenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid
CID 162742435
ethyl 4-[4-cyano-3-hydroxy-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-4-oxobutanoate
CID 162742976
ethyl 4-[4-bromo-3-hydroxy-6-[(4-phenylphenyl)methyl]-2-pyridinyl]-4-oxobutanoate
CID 162742952
ethyl 4-[3-cyano-5-[(2,6-dimethylphenyl)methyl]-2-hydroxyphenyl]-4-oxobutanoate
CID 162742413
ethyl 4-[4-bromo-6-[(2-chlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162743032
ethyl 4-(5-cyano-3-hydroxyquinolin-2-yl)-4-oxobutanoate
CID 167492071
ethyl 4-[6-[(2,6-dichloro-4-methylphenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162743053
ethyl 4-[3-hydroxy-6-[(3-methylphenyl)methyl]-2-pyridinyl]-4-oxobutanoate
CID 162742936

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-cyano-6-[(3,5-dichlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-cyano-6-[(3,5-dichlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate (CID 162743019) is ethyl 4-[4-cyano-6-[(3,5-dichlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-cyano-6-[(3,5-dichlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-cyano-6-[(3,5-dichlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate is CCOC(=O)CCC(=O)c1nc(Cc2cc(Cl)cc(Cl)c2)cc(C#N)c1O.
What is the InChIKey of ethyl 4-[4-cyano-6-[(3,5-dichlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate?
The InChIKey is MUAWUYNJZIEWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2O4/c1-2-27-17(25)4-3-16(24)18-19(26)12(10-22)8-15(23-18)7-11-5-13(20)9-14(21)6-11/h5-6,8-9,26H,2-4,7H2,1H3.
What are the key properties of ethyl 4-[4-cyano-6-[(3,5-dichlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate?
ethyl 4-[4-cyano-6-[(3,5-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-[(3,5-dichlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate is sourced from PubChem (CID 162743019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).