ethyl 5-(2-bromoacetyl)-2-ethyl-1-[(4-methoxyphenyl)methyl]-6-oxopyridine-3-carboxylate

C20H22BrNO5 — CID 87907995

IUPACethyl 5-(2-bromoacetyl)-2-ethyl-1-[(4-methoxyphenyl)methyl]-6-oxopyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C(=O)CBr)c(=O)n(Cc2ccc(OC)cc2)c1CC
InChIInChI=1S/C20H22BrNO5/c1-4-17-15(20(25)27-5-2)10-16(18(23)11-21)19(24)22(17)12-13-6-8-14(26-3)9-7-13/h6-10H,4-5,11-12H2,1-3H3
InChIKeyNPXZBZNJWTWHRI-UHFFFAOYSA-N
MW436.30 g/mol
LogP3.22
Rot. Bonds8

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

ethyl 5-(2-bromoacetyl)-2-ethyl-1-[(4-methoxyphenyl)methyl]-6-oxopyridine-3-carboxylate (PubChem CID 87907995) has the molecular formula C20H22BrNO5 and a molecular weight of 436.30 g/mol. Its IUPAC name is ethyl 5-(2-bromoacetyl)-2-ethyl-1-[(4-methoxyphenyl)methyl]-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-bromoacetyl)-2-ethyl-1-[(4-methoxyphenyl)methyl]-6-oxopyridine-3-carboxylate
PubChem CID87907995
Molecular FormulaC20H22BrNO5
Molecular Weight436.30 g/mol
Exact Mass435.07
IUPAC Nameethyl 5-(2-bromoacetyl)-2-ethyl-1-[(4-methoxyphenyl)methyl]-6-oxopyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C(=O)CBr)c(=O)n(Cc2ccc(OC)cc2)c1CC
InChIInChI=1S/C20H22BrNO5/c1-4-17-15(20(25)27-5-2)10-16(18(23)11-21)19(24)22(17)12-13-6-8-14(26-3)9-7-13/h6-10H,4-5,11-12H2,1-3H3
InChIKeyNPXZBZNJWTWHRI-UHFFFAOYSA-N
XLogP3.22
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.30
LogP ≤ 53.22
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

ethyl 7-bromo-1-[(4-methoxyphenyl)methyl]indole-2-carboxylate
CID 178180601
diethyl 6-methoxyazulene-1,3-dicarboxylate
CID 101063451
ethyl 5-(2-hydroxybenzoyl)-1-[(4-methoxyphenyl)methyl]-2-oxopyridine-3-carboxylate
CID 142416598
ethyl 2-bromo-4-methoxybenzoate
CID 46311272
ethyl 2-(bromomethyl)-4-methoxybenzoate
CID 10333471
ethyl 1-[(4-methoxyphenyl)methyl]-4-methyl-5-methylsulfanylpyrrole-3-carboxylate
CID 151363085
ethyl 2-bromo-5-methoxybenzoate
CID 43389585
ethyl 1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,5-naphthyridine-3-carboxylate
CID 143011204
diethyl 8-[(4-methoxyphenyl)methyl]-9-methyl-2-oxo-5,6-dihydropyrano[2,3-e]isoindole-3,7-dicarboxylate
CID 44582495
ethyl 3-benzoyl-1-[(4-methoxyphenyl)methyl]pyrazole-4-carboxylate
CID 66668814
(4-methoxyphenyl)methyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-[(4-methoxyphenyl)methyl]pyrazole-4-carboxylate
CID 139504834
ethyl 5-amino-2-(2-ethoxy-2-oxoethyl)-1-[(4-methoxyphenyl)methyl]imidazole-4-carboxylate
CID 1206883

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-bromoacetyl)-2-ethyl-1-[(4-methoxyphenyl)methyl]-6-oxopyridine-3-carboxylate?
The IUPAC name of ethyl 5-(2-bromoacetyl)-2-ethyl-1-[(4-methoxyphenyl)methyl]-6-oxopyridine-3-carboxylate (CID 87907995) is ethyl 5-(2-bromoacetyl)-2-ethyl-1-[(4-methoxyphenyl)methyl]-6-oxopyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-(2-bromoacetyl)-2-ethyl-1-[(4-methoxyphenyl)methyl]-6-oxopyridine-3-carboxylate?
The canonical SMILES for ethyl 5-(2-bromoacetyl)-2-ethyl-1-[(4-methoxyphenyl)methyl]-6-oxopyridine-3-carboxylate is CCOC(=O)c1cc(C(=O)CBr)c(=O)n(Cc2ccc(OC)cc2)c1CC.
What is the InChIKey of ethyl 5-(2-bromoacetyl)-2-ethyl-1-[(4-methoxyphenyl)methyl]-6-oxopyridine-3-carboxylate?
The InChIKey is NPXZBZNJWTWHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO5/c1-4-17-15(20(25)27-5-2)10-16(18(23)11-21)19(24)22(17)12-13-6-8-14(26-3)9-7-13/h6-10H,4-5,11-12H2,1-3H3.
What are the key properties of ethyl 5-(2-bromoacetyl)-2-ethyl-1-[(4-methoxyphenyl)methyl]-6-oxopyridine-3-carboxylate?
ethyl 5-(2-bromoacetyl)-2-ethyl-1-[(4-methoxyphenyl)methyl]-6-oxopyridine-3-carboxylate has a molecular weight of 436.30 g/mol, XLogP of 3.22, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-bromoacetyl)-2-ethyl-1-[(4-methoxyphenyl)methyl]-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 87907995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).