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

C21H18ClNO3 — CID 70684582

IUPACethyl 5-[(4-chlorophenyl)methyl]-6-oxo-2-phenyl-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(Cc2ccc(Cl)cc2)c(=O)[nH]c1-c1ccccc1
InChIInChI=1S/C21H18ClNO3/c1-2-26-21(25)18-13-16(12-14-8-10-17(22)11-9-14)20(24)23-19(18)15-6-4-3-5-7-15/h3-11,13H,2,12H2,1H3,(H,23,24)
InChIKeyVPPOOMYUHVKNGV-UHFFFAOYSA-N
MW367.83 g/mol
LogP4.46
Rot. Bonds5

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

ethyl 5-[(4-chlorophenyl)methyl]-6-oxo-2-phenyl-1H-pyridine-3-carboxylate (PubChem CID 70684582) has the molecular formula C21H18ClNO3 and a molecular weight of 367.83 g/mol. Its IUPAC name is ethyl 5-[(4-chlorophenyl)methyl]-6-oxo-2-phenyl-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-chlorophenyl)methyl]-6-oxo-2-phenyl-1H-pyridine-3-carboxylate
PubChem CID70684582
Molecular FormulaC21H18ClNO3
Molecular Weight367.83 g/mol
Exact Mass367.10
IUPAC Nameethyl 5-[(4-chlorophenyl)methyl]-6-oxo-2-phenyl-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(Cc2ccc(Cl)cc2)c(=O)[nH]c1-c1ccccc1
InChIInChI=1S/C21H18ClNO3/c1-2-26-21(25)18-13-16(12-14-8-10-17(22)11-9-14)20(24)23-19(18)15-6-4-3-5-7-15/h3-11,13H,2,12H2,1H3,(H,23,24)
InChIKeyVPPOOMYUHVKNGV-UHFFFAOYSA-N
XLogP4.46
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-chlorophenyl)methyl]-6-oxo-2-phenyl-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[(4-chlorophenyl)methyl]-6-oxo-2-phenyl-1H-pyridine-3-carboxylate (CID 70684582) is ethyl 5-[(4-chlorophenyl)methyl]-6-oxo-2-phenyl-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[(4-chlorophenyl)methyl]-6-oxo-2-phenyl-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[(4-chlorophenyl)methyl]-6-oxo-2-phenyl-1H-pyridine-3-carboxylate is CCOC(=O)c1cc(Cc2ccc(Cl)cc2)c(=O)[nH]c1-c1ccccc1.
What is the InChIKey of ethyl 5-[(4-chlorophenyl)methyl]-6-oxo-2-phenyl-1H-pyridine-3-carboxylate?
The InChIKey is VPPOOMYUHVKNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO3/c1-2-26-21(25)18-13-16(12-14-8-10-17(22)11-9-14)20(24)23-19(18)15-6-4-3-5-7-15/h3-11,13H,2,12H2,1H3,(H,23,24).
What are the key properties of ethyl 5-[(4-chlorophenyl)methyl]-6-oxo-2-phenyl-1H-pyridine-3-carboxylate?
ethyl 5-[(4-chlorophenyl)methyl]-6-oxo-2-phenyl-1H-pyridine-3-carboxylate has a molecular weight of 367.83 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-chlorophenyl)methyl]-6-oxo-2-phenyl-1H-pyridine-3-carboxylate is sourced from PubChem (CID 70684582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).