methyl 5-bromo-1-[2-(4-hydroxyphenyl)ethyl]-6-oxopyridine-3-carboxylate

C15H14BrNO4 — CID 1384792

IUPACmethyl 5-bromo-1-[2-(4-hydroxyphenyl)ethyl]-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)c(=O)n(CCc2ccc(O)cc2)c1
InChIInChI=1S/C15H14BrNO4/c1-21-15(20)11-8-13(16)14(19)17(9-11)7-6-10-2-4-12(18)5-3-10/h2-5,8-9,18H,6-7H2,1H3
InChIKeyYUPGZEQIGQWERQ-UHFFFAOYSA-N
MW352.18 g/mol
LogP2.35
Rot. Bonds4

About methyl 5-bromo-1-[2-(4-hydroxyphenyl)ethyl]-6-oxopyridine-3-carboxylate

methyl 5-bromo-1-[2-(4-hydroxyphenyl)ethyl]-6-oxopyridine-3-carboxylate (PubChem CID 1384792) has the molecular formula C15H14BrNO4 and a molecular weight of 352.18 g/mol. Its IUPAC name is methyl 5-bromo-1-[2-(4-hydroxyphenyl)ethyl]-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-1-[2-(4-hydroxyphenyl)ethyl]-6-oxopyridine-3-carboxylate
PubChem CID1384792
Molecular FormulaC15H14BrNO4
Molecular Weight352.18 g/mol
Exact Mass351.01
IUPAC Namemethyl 5-bromo-1-[2-(4-hydroxyphenyl)ethyl]-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)c(=O)n(CCc2ccc(O)cc2)c1
InChIInChI=1S/C15H14BrNO4/c1-21-15(20)11-8-13(16)14(19)17(9-11)7-6-10-2-4-12(18)5-3-10/h2-5,8-9,18H,6-7H2,1H3
InChIKeyYUPGZEQIGQWERQ-UHFFFAOYSA-N
XLogP2.35
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.18
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-N-(4-methoxyphenethyl)-2-oxo-2H-pyran-5-carboxamide
CID 1427422
5-Bromo-1-[2-(4-hydroxy-phenyl)-ethyl]-6-oxo-1,6-dihydro-pyridine-3-carboxylic acid methyl ester
CID 9551672
5-[2-(4-hydroxyphenyl)ethyl]-1,1-dimethyl-1H,5H-furo[3,4-c]pyridine-3,4-dione
CID 70686013
(5S)-1-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-3,5-dimethylpyrrol-2-one
CID 178299052
Methyl 4-[3-(4-hydroxyphenyl)prop-2-enoyl-methylamino]butanoate
CID 76874848
1-[2-(3-Methoxyphenyl)ethyl]-6-oxo-1,6-dihydropyridine-3-carboxylic acid
CID 242664
1-[(3-Fluoro-4-methoxyphenyl)methyl]-6-oxopyridine-3-carboxylic acid
CID 43332394
1-[(2-Fluoro-4-methoxyphenyl)methyl]-6-oxopyridine-3-carboxylic acid
CID 102877143
methyl (4Z)-1-[2-(cyclohex-1-en-1-yl)ethyl]-4-(4-hydroxybenzylidene)-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 5457778
methyl (4Z)-1-cyclohexyl-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 6146805
Methyl 5-bromo-1-[2-(4-hydroxyphenyl)ethyl]-6-oxopyridine-3-carboxylate chloride
CID 53312731
1-(4-Methoxybenzyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid
CID 28552056

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-1-[2-(4-hydroxyphenyl)ethyl]-6-oxopyridine-3-carboxylate?
The IUPAC name of methyl 5-bromo-1-[2-(4-hydroxyphenyl)ethyl]-6-oxopyridine-3-carboxylate (CID 1384792) is methyl 5-bromo-1-[2-(4-hydroxyphenyl)ethyl]-6-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-1-[2-(4-hydroxyphenyl)ethyl]-6-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 5-bromo-1-[2-(4-hydroxyphenyl)ethyl]-6-oxopyridine-3-carboxylate is COC(=O)c1cc(Br)c(=O)n(CCc2ccc(O)cc2)c1.
What is the InChIKey of methyl 5-bromo-1-[2-(4-hydroxyphenyl)ethyl]-6-oxopyridine-3-carboxylate?
The InChIKey is YUPGZEQIGQWERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO4/c1-21-15(20)11-8-13(16)14(19)17(9-11)7-6-10-2-4-12(18)5-3-10/h2-5,8-9,18H,6-7H2,1H3.
What are the key properties of methyl 5-bromo-1-[2-(4-hydroxyphenyl)ethyl]-6-oxopyridine-3-carboxylate?
methyl 5-bromo-1-[2-(4-hydroxyphenyl)ethyl]-6-oxopyridine-3-carboxylate has a molecular weight of 352.18 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-1-[2-(4-hydroxyphenyl)ethyl]-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 1384792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).