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

C22H20BrNO5 — CID 6621538

IUPAC(4-methylphenyl)methyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCC1=C(C(=O)OCc2ccc(C)cc2)C(c2cc3c(cc2Br)OCO3)CC(=O)N1
InChIInChI=1S/C22H20BrNO5/c1-12-3-5-14(6-4-12)10-27-22(26)21-13(2)24-20(25)8-16(21)15-7-18-19(9-17(15)23)29-11-28-18/h3-7,9,16H,8,10-11H2,1-2H3,(H,24,25)
InChIKeyQDJWFYHUVFCMGN-UHFFFAOYSA-N
MW458.31 g/mol
LogP4.11
Rot. Bonds4

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

(4-methylphenyl)methyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (PubChem CID 6621538) has the molecular formula C22H20BrNO5 and a molecular weight of 458.31 g/mol. Its IUPAC name is (4-methylphenyl)methyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl)methyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
PubChem CID6621538
Molecular FormulaC22H20BrNO5
Molecular Weight458.31 g/mol
Exact Mass457.05
IUPAC Name(4-methylphenyl)methyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCC1=C(C(=O)OCc2ccc(C)cc2)C(c2cc3c(cc2Br)OCO3)CC(=O)N1
InChIInChI=1S/C22H20BrNO5/c1-12-3-5-14(6-4-12)10-27-22(26)21-13(2)24-20(25)8-16(21)15-7-18-19(9-17(15)23)29-11-28-18/h3-7,9,16H,8,10-11H2,1-2H3,(H,24,25)
InChIKeyQDJWFYHUVFCMGN-UHFFFAOYSA-N
XLogP4.11
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.31
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The IUPAC name of (4-methylphenyl)methyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (CID 6621538) is (4-methylphenyl)methyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate.
What is the SMILES notation for (4-methylphenyl)methyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The canonical SMILES for (4-methylphenyl)methyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate is CC1=C(C(=O)OCc2ccc(C)cc2)C(c2cc3c(cc2Br)OCO3)CC(=O)N1.
What is the InChIKey of (4-methylphenyl)methyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The InChIKey is QDJWFYHUVFCMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrNO5/c1-12-3-5-14(6-4-12)10-27-22(26)21-13(2)24-20(25)8-16(21)15-7-18-19(9-17(15)23)29-11-28-18/h3-7,9,16H,8,10-11H2,1-2H3,(H,24,25).
What are the key properties of (4-methylphenyl)methyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
(4-methylphenyl)methyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate has a molecular weight of 458.31 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate is sourced from PubChem (CID 6621538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).