1-[2-(2-bromo-4-ethoxy-5-methoxyphenyl)acetyl]-2-(4-fluorophenyl)-2,3-dihydropyridin-4-one

C22H21BrFNO4 — CID 66906095

IUPAC1-[2-(2-bromo-4-ethoxy-5-methoxyphenyl)acetyl]-2-(4-fluorophenyl)-2,3-dihydropyridin-4-one
SMILESCCOc1cc(Br)c(CC(=O)N2C=CC(=O)CC2c2ccc(F)cc2)cc1OC
InChIInChI=1S/C22H21BrFNO4/c1-3-29-21-13-18(23)15(10-20(21)28-2)11-22(27)25-9-8-17(26)12-19(25)14-4-6-16(24)7-5-14/h4-10,13,19H,3,11-12H2,1-2H3
InChIKeyMCHDUDQDZZVBLU-UHFFFAOYSA-N
MW462.32 g/mol
LogP4.59
Rot. Bonds6

About 1-[2-(2-bromo-4-ethoxy-5-methoxyphenyl)acetyl]-2-(4-fluorophenyl)-2,3-dihydropyridin-4-one

1-[2-(2-bromo-4-ethoxy-5-methoxyphenyl)acetyl]-2-(4-fluorophenyl)-2,3-dihydropyridin-4-one (PubChem CID 66906095) has the molecular formula C22H21BrFNO4 and a molecular weight of 462.32 g/mol. Its IUPAC name is 1-[2-(2-bromo-4-ethoxy-5-methoxyphenyl)acetyl]-2-(4-fluorophenyl)-2,3-dihydropyridin-4-one.

Molecular Properties

Compound Name1-[2-(2-bromo-4-ethoxy-5-methoxyphenyl)acetyl]-2-(4-fluorophenyl)-2,3-dihydropyridin-4-one
PubChem CID66906095
Molecular FormulaC22H21BrFNO4
Molecular Weight462.32 g/mol
Exact Mass461.06
IUPAC Name1-[2-(2-bromo-4-ethoxy-5-methoxyphenyl)acetyl]-2-(4-fluorophenyl)-2,3-dihydropyridin-4-one
SMILESCCOc1cc(Br)c(CC(=O)N2C=CC(=O)CC2c2ccc(F)cc2)cc1OC
InChIInChI=1S/C22H21BrFNO4/c1-3-29-21-13-18(23)15(10-20(21)28-2)11-22(27)25-9-8-17(26)12-19(25)14-4-6-16(24)7-5-14/h4-10,13,19H,3,11-12H2,1-2H3
InChIKeyMCHDUDQDZZVBLU-UHFFFAOYSA-N
XLogP4.59
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.32
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromo-4-ethoxy-5-methoxyphenyl)acetyl]-2-(4-fluorophenyl)-2,3-dihydropyridin-4-one?
The IUPAC name of 1-[2-(2-bromo-4-ethoxy-5-methoxyphenyl)acetyl]-2-(4-fluorophenyl)-2,3-dihydropyridin-4-one (CID 66906095) is 1-[2-(2-bromo-4-ethoxy-5-methoxyphenyl)acetyl]-2-(4-fluorophenyl)-2,3-dihydropyridin-4-one.
What is the SMILES notation for 1-[2-(2-bromo-4-ethoxy-5-methoxyphenyl)acetyl]-2-(4-fluorophenyl)-2,3-dihydropyridin-4-one?
The canonical SMILES for 1-[2-(2-bromo-4-ethoxy-5-methoxyphenyl)acetyl]-2-(4-fluorophenyl)-2,3-dihydropyridin-4-one is CCOc1cc(Br)c(CC(=O)N2C=CC(=O)CC2c2ccc(F)cc2)cc1OC.
What is the InChIKey of 1-[2-(2-bromo-4-ethoxy-5-methoxyphenyl)acetyl]-2-(4-fluorophenyl)-2,3-dihydropyridin-4-one?
The InChIKey is MCHDUDQDZZVBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrFNO4/c1-3-29-21-13-18(23)15(10-20(21)28-2)11-22(27)25-9-8-17(26)12-19(25)14-4-6-16(24)7-5-14/h4-10,13,19H,3,11-12H2,1-2H3.
What are the key properties of 1-[2-(2-bromo-4-ethoxy-5-methoxyphenyl)acetyl]-2-(4-fluorophenyl)-2,3-dihydropyridin-4-one?
1-[2-(2-bromo-4-ethoxy-5-methoxyphenyl)acetyl]-2-(4-fluorophenyl)-2,3-dihydropyridin-4-one has a molecular weight of 462.32 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromo-4-ethoxy-5-methoxyphenyl)acetyl]-2-(4-fluorophenyl)-2,3-dihydropyridin-4-one is sourced from PubChem (CID 66906095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).