ethyl 4-[4-bromo-2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]butanoate

C19H19BrN2O4 — CID 168586430

IUPACethyl 4-[4-bromo-2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(Br)cc1-c1cc(C)[nH]c(=O)c1C#N
InChIInChI=1S/C19H19BrN2O4/c1-3-25-18(23)5-4-8-26-17-7-6-13(20)10-15(17)14-9-12(2)22-19(24)16(14)11-21/h6-7,9-10H,3-5,8H2,1-2H3,(H,22,24)
InChIKeyNMPVBNZFGWKJAG-UHFFFAOYSA-N
MW419.28 g/mol
LogP3.71
Rot. Bonds7

About ethyl 4-[4-bromo-2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]butanoate

ethyl 4-[4-bromo-2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]butanoate (PubChem CID 168586430) has the molecular formula C19H19BrN2O4 and a molecular weight of 419.28 g/mol. Its IUPAC name is ethyl 4-[4-bromo-2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-bromo-2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]butanoate
PubChem CID168586430
Molecular FormulaC19H19BrN2O4
Molecular Weight419.28 g/mol
Exact Mass418.05
IUPAC Nameethyl 4-[4-bromo-2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(Br)cc1-c1cc(C)[nH]c(=O)c1C#N
InChIInChI=1S/C19H19BrN2O4/c1-3-25-18(23)5-4-8-26-17-7-6-13(20)10-15(17)14-9-12(2)22-19(24)16(14)11-21/h6-7,9-10H,3-5,8H2,1-2H3,(H,22,24)
InChIKeyNMPVBNZFGWKJAG-UHFFFAOYSA-N
XLogP3.71
TPSA92.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.28
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-bromo-2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]-N-(4-methylphenyl)acetamide
CID 168586237
ethyl 2-[2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-4-bromophenoxy]acetate
CID 169393682
4-[2-[(4-bromophenyl)methoxy]-5-chlorophenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586657
ethyl 4-[2-(1H-benzimidazol-2-yl)-4-bromophenoxy]butanoate
CID 168554935
4-[5-bromo-2-(trifluoromethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585446
ethyl 4-[4-bromo-2-(ethylamino)phenoxy]butanoate
CID 163273206
2-[5-bromo-4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenoxy]ethyl acetate
CID 168586178
4-(4-bromophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 947694
4-(3-butoxy-4-methoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585115
4-(3-chloro-4-pentoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585088
2-amino-4-[5-bromo-2-(3-cyanopropoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394959
4-(3-chloro-4-propoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168587004

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-bromo-2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]butanoate?
The IUPAC name of ethyl 4-[4-bromo-2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]butanoate (CID 168586430) is ethyl 4-[4-bromo-2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]butanoate.
What is the SMILES notation for ethyl 4-[4-bromo-2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]butanoate?
The canonical SMILES for ethyl 4-[4-bromo-2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]butanoate is CCOC(=O)CCCOc1ccc(Br)cc1-c1cc(C)[nH]c(=O)c1C#N.
What is the InChIKey of ethyl 4-[4-bromo-2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]butanoate?
The InChIKey is NMPVBNZFGWKJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O4/c1-3-25-18(23)5-4-8-26-17-7-6-13(20)10-15(17)14-9-12(2)22-19(24)16(14)11-21/h6-7,9-10H,3-5,8H2,1-2H3,(H,22,24).
What are the key properties of ethyl 4-[4-bromo-2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]butanoate?
ethyl 4-[4-bromo-2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]butanoate has a molecular weight of 419.28 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-bromo-2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]butanoate is sourced from PubChem (CID 168586430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).