3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one

C19H18N2O4 — CID 3141388

IUPAC3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
SMILESCOc1ccc(C2C(C(C)=O)=C(O)C(=O)N2Cc2cccnc2)cc1
InChIInChI=1S/C19H18N2O4/c1-12(22)16-17(14-5-7-15(25-2)8-6-14)21(19(24)18(16)23)11-13-4-3-9-20-10-13/h3-10,17,23H,11H2,1-2H3
InChIKeyBCHQLIFQFCPGHF-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.57
Rot. Bonds5

About 3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one

3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one (PubChem CID 3141388) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is 3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
PubChem CID3141388
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
SMILESCOc1ccc(C2C(C(C)=O)=C(O)C(=O)N2Cc2cccnc2)cc1
InChIInChI=1S/C19H18N2O4/c1-12(22)16-17(14-5-7-15(25-2)8-6-14)21(19(24)18(16)23)11-13-4-3-9-20-10-13/h3-10,17,23H,11H2,1-2H3
InChIKeyBCHQLIFQFCPGHF-UHFFFAOYSA-N
XLogP2.57
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?
The IUPAC name of 3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one (CID 3141388) is 3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one is COc1ccc(C2C(C(C)=O)=C(O)C(=O)N2Cc2cccnc2)cc1.
What is the InChIKey of 3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?
The InChIKey is BCHQLIFQFCPGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-12(22)16-17(14-5-7-15(25-2)8-6-14)21(19(24)18(16)23)11-13-4-3-9-20-10-13/h3-10,17,23H,11H2,1-2H3.
What are the key properties of 3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?
3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one has a molecular weight of 338.36 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3141388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).