ethyl 5-[(2,4-dichlorophenyl)methyl]-6-oxo-2-phenyl-1H-pyridine-3-carboxylate

C21H17Cl2NO3 — CID 129080156

IUPACethyl 5-[(2,4-dichlorophenyl)methyl]-6-oxo-2-phenyl-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(Cc2ccc(Cl)cc2Cl)c(=O)[nH]c1-c1ccccc1
InChIInChI=1S/C21H17Cl2NO3/c1-2-27-21(26)17-11-15(10-14-8-9-16(22)12-18(14)23)20(25)24-19(17)13-6-4-3-5-7-13/h3-9,11-12H,2,10H2,1H3,(H,24,25)
InChIKeyWERBKASQVZOZNQ-UHFFFAOYSA-N
MW402.28 g/mol
LogP5.12
Rot. Bonds5

About ethyl 5-[(2,4-dichlorophenyl)methyl]-6-oxo-2-phenyl-1H-pyridine-3-carboxylate

ethyl 5-[(2,4-dichlorophenyl)methyl]-6-oxo-2-phenyl-1H-pyridine-3-carboxylate (PubChem CID 129080156) has the molecular formula C21H17Cl2NO3 and a molecular weight of 402.28 g/mol. Its IUPAC name is ethyl 5-[(2,4-dichlorophenyl)methyl]-6-oxo-2-phenyl-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2,4-dichlorophenyl)methyl]-6-oxo-2-phenyl-1H-pyridine-3-carboxylate
PubChem CID129080156
Molecular FormulaC21H17Cl2NO3
Molecular Weight402.28 g/mol
Exact Mass401.06
IUPAC Nameethyl 5-[(2,4-dichlorophenyl)methyl]-6-oxo-2-phenyl-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(Cc2ccc(Cl)cc2Cl)c(=O)[nH]c1-c1ccccc1
InChIInChI=1S/C21H17Cl2NO3/c1-2-27-21(26)17-11-15(10-14-8-9-16(22)12-18(14)23)20(25)24-19(17)13-6-4-3-5-7-13/h3-9,11-12H,2,10H2,1H3,(H,24,25)
InChIKeyWERBKASQVZOZNQ-UHFFFAOYSA-N
XLogP5.12
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.28
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(2,4-dichlorophenyl)-5-phenyl-4-propanoylbenzoate
CID 142540959
ethyl 5-[4-(dimethylamino)phenyl]-2-phenyl-1H-pyrrole-3-carboxylate
CID 170695559
ethyl 5-chloro-2-(2-methylphenyl)benzoate
CID 142890235
ethyl 5-(2,5-dichlorophenyl)-2-oxo-1H-pyridine-3-carboxylate
CID 133093124
ethyl 3-(4-chlorophenyl)-4-methyl-5-phenyl-1H-pyrrole-2-carboxylate
CID 12910346
ethyl 4-chloro-6-(4-chlorophenyl)-5-ethyl-2-oxo-1H-pyridine-3-carboxylate
CID 118278384
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056
ethyl 2-(2-chlorophenyl)-3-oxo-1H-pyrazole-4-carboxylate
CID 58158628
ethyl 2-[2-(2,4-dichlorophenyl)ethoxy]-4-propan-2-yloxybenzoate
CID 91128436
ethyl 2-phenyl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxylate
CID 170695775
ethyl 5-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate
CID 169400398
ethyl 5-chloro-2-phenoxybenzoate
CID 11652014

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2,4-dichlorophenyl)methyl]-6-oxo-2-phenyl-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[(2,4-dichlorophenyl)methyl]-6-oxo-2-phenyl-1H-pyridine-3-carboxylate (CID 129080156) is ethyl 5-[(2,4-dichlorophenyl)methyl]-6-oxo-2-phenyl-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2,4-dichlorophenyl)methyl]-6-oxo-2-phenyl-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[(2,4-dichlorophenyl)methyl]-6-oxo-2-phenyl-1H-pyridine-3-carboxylate is CCOC(=O)c1cc(Cc2ccc(Cl)cc2Cl)c(=O)[nH]c1-c1ccccc1.
What is the InChIKey of ethyl 5-[(2,4-dichlorophenyl)methyl]-6-oxo-2-phenyl-1H-pyridine-3-carboxylate?
The InChIKey is WERBKASQVZOZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2NO3/c1-2-27-21(26)17-11-15(10-14-8-9-16(22)12-18(14)23)20(25)24-19(17)13-6-4-3-5-7-13/h3-9,11-12H,2,10H2,1H3,(H,24,25).
What are the key properties of ethyl 5-[(2,4-dichlorophenyl)methyl]-6-oxo-2-phenyl-1H-pyridine-3-carboxylate?
ethyl 5-[(2,4-dichlorophenyl)methyl]-6-oxo-2-phenyl-1H-pyridine-3-carboxylate has a molecular weight of 402.28 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2,4-dichlorophenyl)methyl]-6-oxo-2-phenyl-1H-pyridine-3-carboxylate is sourced from PubChem (CID 129080156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).