ethyl 3-(bromomethyl)-1-[2-(2,4-dimethoxyphenyl)ethyl]-2-oxopyridine-4-carboxylate

C19H22BrNO5 — CID 174713299

IUPACethyl 3-(bromomethyl)-1-[2-(2,4-dimethoxyphenyl)ethyl]-2-oxopyridine-4-carboxylate
SMILESCCOC(=O)c1ccn(CCc2ccc(OC)cc2OC)c(=O)c1CBr
InChIInChI=1S/C19H22BrNO5/c1-4-26-19(23)15-8-10-21(18(22)16(15)12-20)9-7-13-5-6-14(24-2)11-17(13)25-3/h5-6,8,10-11H,4,7,9,12H2,1-3H3
InChIKeyUDNZPZQQTDVBTH-UHFFFAOYSA-N
MW424.29 g/mol
LogP3.18
Rot. Bonds8

About ethyl 3-(bromomethyl)-1-[2-(2,4-dimethoxyphenyl)ethyl]-2-oxopyridine-4-carboxylate

ethyl 3-(bromomethyl)-1-[2-(2,4-dimethoxyphenyl)ethyl]-2-oxopyridine-4-carboxylate (PubChem CID 174713299) has the molecular formula C19H22BrNO5 and a molecular weight of 424.29 g/mol. Its IUPAC name is ethyl 3-(bromomethyl)-1-[2-(2,4-dimethoxyphenyl)ethyl]-2-oxopyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(bromomethyl)-1-[2-(2,4-dimethoxyphenyl)ethyl]-2-oxopyridine-4-carboxylate
PubChem CID174713299
Molecular FormulaC19H22BrNO5
Molecular Weight424.29 g/mol
Exact Mass423.07
IUPAC Nameethyl 3-(bromomethyl)-1-[2-(2,4-dimethoxyphenyl)ethyl]-2-oxopyridine-4-carboxylate
SMILESCCOC(=O)c1ccn(CCc2ccc(OC)cc2OC)c(=O)c1CBr
InChIInChI=1S/C19H22BrNO5/c1-4-26-19(23)15-8-10-21(18(22)16(15)12-20)9-7-13-5-6-14(24-2)11-17(13)25-3/h5-6,8,10-11H,4,7,9,12H2,1-3H3
InChIKeyUDNZPZQQTDVBTH-UHFFFAOYSA-N
XLogP3.18
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.29
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(bromomethyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyridine-4-carboxylic acid
CID 141351917
ethyl 2-(bromomethyl)-4-methoxybenzoate
CID 10333471
1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyridine-3,4-dicarboxylic acid
CID 123329362
ethyl 2-bromo-4-methoxybenzoate
CID 46311272
diethyl 6-methoxyazulene-1,3-dicarboxylate
CID 101063451
ethyl 5-methoxy-2-(2-oxopropyl)benzoate
CID 134645022
ethyl 2-[2-(diethylamino)ethyl]-7-methoxy-1-oxoisoquinoline-4-carboxylate
CID 12812987
ethyl 2-bromo-5-methoxybenzoate
CID 43389585
ethyl 2-[4-(2-bromoethyl)-3-methoxyphenoxy]acetate
CID 18620082
ethyl 4-amino-6-[(2,4-dimethoxyphenyl)methylamino]pyridine-3-carboxylate
CID 154640277
ethyl 2-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-4-hydroxybenzoate
CID 67110496
ethyl 4-(bromomethyl)-2-fluoro-5-methoxybenzoate
CID 130132937

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(bromomethyl)-1-[2-(2,4-dimethoxyphenyl)ethyl]-2-oxopyridine-4-carboxylate?
The IUPAC name of ethyl 3-(bromomethyl)-1-[2-(2,4-dimethoxyphenyl)ethyl]-2-oxopyridine-4-carboxylate (CID 174713299) is ethyl 3-(bromomethyl)-1-[2-(2,4-dimethoxyphenyl)ethyl]-2-oxopyridine-4-carboxylate.
What is the SMILES notation for ethyl 3-(bromomethyl)-1-[2-(2,4-dimethoxyphenyl)ethyl]-2-oxopyridine-4-carboxylate?
The canonical SMILES for ethyl 3-(bromomethyl)-1-[2-(2,4-dimethoxyphenyl)ethyl]-2-oxopyridine-4-carboxylate is CCOC(=O)c1ccn(CCc2ccc(OC)cc2OC)c(=O)c1CBr.
What is the InChIKey of ethyl 3-(bromomethyl)-1-[2-(2,4-dimethoxyphenyl)ethyl]-2-oxopyridine-4-carboxylate?
The InChIKey is UDNZPZQQTDVBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNO5/c1-4-26-19(23)15-8-10-21(18(22)16(15)12-20)9-7-13-5-6-14(24-2)11-17(13)25-3/h5-6,8,10-11H,4,7,9,12H2,1-3H3.
What are the key properties of ethyl 3-(bromomethyl)-1-[2-(2,4-dimethoxyphenyl)ethyl]-2-oxopyridine-4-carboxylate?
ethyl 3-(bromomethyl)-1-[2-(2,4-dimethoxyphenyl)ethyl]-2-oxopyridine-4-carboxylate has a molecular weight of 424.29 g/mol, XLogP of 3.18, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(bromomethyl)-1-[2-(2,4-dimethoxyphenyl)ethyl]-2-oxopyridine-4-carboxylate is sourced from PubChem (CID 174713299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).