benzyl 4-(4-chlorophenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyridine-5-carboxylate

C22H22ClNO4 — CID 118694369

IUPACbenzyl 4-(4-chlorophenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCOCCN1C=C(C(=O)OCc2ccccc2)C(c2ccc(Cl)cc2)CC1=O
InChIInChI=1S/C22H22ClNO4/c1-27-12-11-24-14-20(22(26)28-15-16-5-3-2-4-6-16)19(13-21(24)25)17-7-9-18(23)10-8-17/h2-10,14,19H,11-13,15H2,1H3
InChIKeyQPXMMHAUEJSNFX-UHFFFAOYSA-N
MW399.87 g/mol
LogP3.93
Rot. Bonds7

About benzyl 4-(4-chlorophenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyridine-5-carboxylate

benzyl 4-(4-chlorophenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyridine-5-carboxylate (PubChem CID 118694369) has the molecular formula C22H22ClNO4 and a molecular weight of 399.87 g/mol. Its IUPAC name is benzyl 4-(4-chlorophenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(4-chlorophenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
PubChem CID118694369
Molecular FormulaC22H22ClNO4
Molecular Weight399.87 g/mol
Exact Mass399.12
IUPAC Namebenzyl 4-(4-chlorophenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCOCCN1C=C(C(=O)OCc2ccccc2)C(c2ccc(Cl)cc2)CC1=O
InChIInChI=1S/C22H22ClNO4/c1-27-12-11-24-14-20(22(26)28-15-16-5-3-2-4-6-16)19(13-21(24)25)17-7-9-18(23)10-8-17/h2-10,14,19H,11-13,15H2,1H3
InChIKeyQPXMMHAUEJSNFX-UHFFFAOYSA-N
XLogP3.93
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.87
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-(4-chlorophenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of benzyl 4-(4-chlorophenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyridine-5-carboxylate (CID 118694369) is benzyl 4-(4-chlorophenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for benzyl 4-(4-chlorophenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for benzyl 4-(4-chlorophenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyridine-5-carboxylate is COCCN1C=C(C(=O)OCc2ccccc2)C(c2ccc(Cl)cc2)CC1=O.
What is the InChIKey of benzyl 4-(4-chlorophenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?
The InChIKey is QPXMMHAUEJSNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO4/c1-27-12-11-24-14-20(22(26)28-15-16-5-3-2-4-6-16)19(13-21(24)25)17-7-9-18(23)10-8-17/h2-10,14,19H,11-13,15H2,1H3.
What are the key properties of benzyl 4-(4-chlorophenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?
benzyl 4-(4-chlorophenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyridine-5-carboxylate has a molecular weight of 399.87 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(4-chlorophenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 118694369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).