(4-methylphenyl)methyl 4-(4-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate

C21H20BrNO3 — CID 17060764

IUPAC(4-methylphenyl)methyl 4-(4-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCC1=C(C(=O)OCc2ccc(C)cc2)C(c2ccc(Br)cc2)CC(=O)N1
InChIInChI=1S/C21H20BrNO3/c1-13-3-5-15(6-4-13)12-26-21(25)20-14(2)23-19(24)11-18(20)16-7-9-17(22)10-8-16/h3-10,18H,11-12H2,1-2H3,(H,23,24)
InChIKeyIXVKJZRYGUFPLK-UHFFFAOYSA-N
MW414.30 g/mol
LogP4.38
Rot. Bonds4

About (4-methylphenyl)methyl 4-(4-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate

(4-methylphenyl)methyl 4-(4-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (PubChem CID 17060764) has the molecular formula C21H20BrNO3 and a molecular weight of 414.30 g/mol. Its IUPAC name is (4-methylphenyl)methyl 4-(4-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl)methyl 4-(4-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
PubChem CID17060764
Molecular FormulaC21H20BrNO3
Molecular Weight414.30 g/mol
Exact Mass413.06
IUPAC Name(4-methylphenyl)methyl 4-(4-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCC1=C(C(=O)OCc2ccc(C)cc2)C(c2ccc(Br)cc2)CC(=O)N1
InChIInChI=1S/C21H20BrNO3/c1-13-3-5-15(6-4-13)12-26-21(25)20-14(2)23-19(24)11-18(20)16-7-9-17(22)10-8-16/h3-10,18H,11-12H2,1-2H3,(H,23,24)
InChIKeyIXVKJZRYGUFPLK-UHFFFAOYSA-N
XLogP4.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-methylphenyl)methyl (4R)-4-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 40645278
(4-methylphenyl)methyl (4S)-4-(2-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7412659
(4-methylphenyl)methyl 4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 15989809
(4-methylphenyl)methyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 6621538
(4-methylphenyl)methyl 4-(2,3-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 15989875
(4-methylphenyl)methyl (4S)-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7414226
cyclopentyl (4R)-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7443773
cyclopentyl (4S)-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7443772
(4-methylphenyl)methyl (4S)-4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7412695
ethyl (4R)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 678065
ethyl (4R)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-5-carboxylate
CID 757835
dibenzyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 169409735

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl 4-(4-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The IUPAC name of (4-methylphenyl)methyl 4-(4-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (CID 17060764) is (4-methylphenyl)methyl 4-(4-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate.
What is the SMILES notation for (4-methylphenyl)methyl 4-(4-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The canonical SMILES for (4-methylphenyl)methyl 4-(4-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate is CC1=C(C(=O)OCc2ccc(C)cc2)C(c2ccc(Br)cc2)CC(=O)N1.
What is the InChIKey of (4-methylphenyl)methyl 4-(4-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The InChIKey is IXVKJZRYGUFPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrNO3/c1-13-3-5-15(6-4-13)12-26-21(25)20-14(2)23-19(24)11-18(20)16-7-9-17(22)10-8-16/h3-10,18H,11-12H2,1-2H3,(H,23,24).
What are the key properties of (4-methylphenyl)methyl 4-(4-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
(4-methylphenyl)methyl 4-(4-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate has a molecular weight of 414.30 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl 4-(4-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate is sourced from PubChem (CID 17060764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).