3-acetyl-1-(5-bromo-2-pyridinyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one

C18H15BrN2O4 — CID 2890904

IUPAC3-acetyl-1-(5-bromo-2-pyridinyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
SMILESCOc1ccc(C2C(C(C)=O)=C(O)C(=O)N2c2ccc(Br)cn2)cc1
InChIInChI=1S/C18H15BrN2O4/c1-10(22)15-16(11-3-6-13(25-2)7-4-11)21(18(24)17(15)23)14-8-5-12(19)9-20-14/h3-9,16,23H,1-2H3
InChIKeyBXZUIDVBJBUILK-UHFFFAOYSA-N
MW403.23 g/mol
LogP3.34
Rot. Bonds4

About 3-acetyl-1-(5-bromo-2-pyridinyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one

3-acetyl-1-(5-bromo-2-pyridinyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one (PubChem CID 2890904) has the molecular formula C18H15BrN2O4 and a molecular weight of 403.23 g/mol. Its IUPAC name is 3-acetyl-1-(5-bromo-2-pyridinyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-acetyl-1-(5-bromo-2-pyridinyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
PubChem CID2890904
Molecular FormulaC18H15BrN2O4
Molecular Weight403.23 g/mol
Exact Mass402.02
IUPAC Name3-acetyl-1-(5-bromo-2-pyridinyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
SMILESCOc1ccc(C2C(C(C)=O)=C(O)C(=O)N2c2ccc(Br)cn2)cc1
InChIInChI=1S/C18H15BrN2O4/c1-10(22)15-16(11-3-6-13(25-2)7-4-11)21(18(24)17(15)23)14-8-5-12(19)9-20-14/h3-9,16,23H,1-2H3
InChIKeyBXZUIDVBJBUILK-UHFFFAOYSA-N
XLogP3.34
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.23
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-(5-bromo-2-pyridinyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of 3-acetyl-1-(5-bromo-2-pyridinyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one (CID 2890904) is 3-acetyl-1-(5-bromo-2-pyridinyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-acetyl-1-(5-bromo-2-pyridinyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-acetyl-1-(5-bromo-2-pyridinyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one is COc1ccc(C2C(C(C)=O)=C(O)C(=O)N2c2ccc(Br)cn2)cc1.
What is the InChIKey of 3-acetyl-1-(5-bromo-2-pyridinyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one?
The InChIKey is BXZUIDVBJBUILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O4/c1-10(22)15-16(11-3-6-13(25-2)7-4-11)21(18(24)17(15)23)14-8-5-12(19)9-20-14/h3-9,16,23H,1-2H3.
What are the key properties of 3-acetyl-1-(5-bromo-2-pyridinyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one?
3-acetyl-1-(5-bromo-2-pyridinyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 403.23 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-(5-bromo-2-pyridinyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 2890904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).