diethyl 1-benzoyl-4-(3-chlorophenyl)-4H-pyridine-3,5-dicarboxylate

C24H22ClNO5 — CID 155516686

IUPACdiethyl 1-benzoyl-4-(3-chlorophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2ccccc2)C=C(C(=O)OCC)C1c1cccc(Cl)c1
InChIInChI=1S/C24H22ClNO5/c1-3-30-23(28)19-14-26(22(27)16-9-6-5-7-10-16)15-20(24(29)31-4-2)21(19)17-11-8-12-18(25)13-17/h5-15,21H,3-4H2,1-2H3
InChIKeyONXQRZAOAWULBR-UHFFFAOYSA-N
MW439.90 g/mol
LogP4.47
Rot. Bonds6

About diethyl 1-benzoyl-4-(3-chlorophenyl)-4H-pyridine-3,5-dicarboxylate

diethyl 1-benzoyl-4-(3-chlorophenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 155516686) has the molecular formula C24H22ClNO5 and a molecular weight of 439.90 g/mol. Its IUPAC name is diethyl 1-benzoyl-4-(3-chlorophenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-benzoyl-4-(3-chlorophenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID155516686
Molecular FormulaC24H22ClNO5
Molecular Weight439.90 g/mol
Exact Mass439.12
IUPAC Namediethyl 1-benzoyl-4-(3-chlorophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2ccccc2)C=C(C(=O)OCC)C1c1cccc(Cl)c1
InChIInChI=1S/C24H22ClNO5/c1-3-30-23(28)19-14-26(22(27)16-9-6-5-7-10-16)15-20(24(29)31-4-2)21(19)17-11-8-12-18(25)13-17/h5-15,21H,3-4H2,1-2H3
InChIKeyONXQRZAOAWULBR-UHFFFAOYSA-N
XLogP4.47
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of diethyl 1-benzoyl-4-(3-chlorophenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 1-benzoyl-4-(3-chlorophenyl)-4H-pyridine-3,5-dicarboxylate (CID 155516686) is diethyl 1-benzoyl-4-(3-chlorophenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 1-benzoyl-4-(3-chlorophenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 1-benzoyl-4-(3-chlorophenyl)-4H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=CN(C(=O)c2ccccc2)C=C(C(=O)OCC)C1c1cccc(Cl)c1.
What is the InChIKey of diethyl 1-benzoyl-4-(3-chlorophenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is ONXQRZAOAWULBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClNO5/c1-3-30-23(28)19-14-26(22(27)16-9-6-5-7-10-16)15-20(24(29)31-4-2)21(19)17-11-8-12-18(25)13-17/h5-15,21H,3-4H2,1-2H3.
What are the key properties of diethyl 1-benzoyl-4-(3-chlorophenyl)-4H-pyridine-3,5-dicarboxylate?
diethyl 1-benzoyl-4-(3-chlorophenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 439.90 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-benzoyl-4-(3-chlorophenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 155516686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).