1-[2-(4-hydroxy-3,5-dimethyl-6-oxopyran-2-yl)-1-benzofuran-5-yl]piperazine-2,3-dione

C19H16N2O6 — CID 54726650

IUPAC1-[2-(4-hydroxy-3,5-dimethyl-6-oxopyran-2-yl)-1-benzofuran-5-yl]piperazine-2,3-dione
SMILESCc1c(-c2cc3cc(N4CCNC(=O)C4=O)ccc3o2)oc(=O)c(C)c1O
InChIInChI=1S/C19H16N2O6/c1-9-15(22)10(2)19(25)27-16(9)14-8-11-7-12(3-4-13(11)26-14)21-6-5-20-17(23)18(21)24/h3-4,7-8,22H,5-6H2,1-2H3,(H,20,23)
InChIKeyIJTGHJBXBXHQNI-UHFFFAOYSA-N
MW368.35 g/mol
LogP1.84
Rot. Bonds2

About 1-[2-(4-hydroxy-3,5-dimethyl-6-oxopyran-2-yl)-1-benzofuran-5-yl]piperazine-2,3-dione

1-[2-(4-hydroxy-3,5-dimethyl-6-oxopyran-2-yl)-1-benzofuran-5-yl]piperazine-2,3-dione (PubChem CID 54726650) has the molecular formula C19H16N2O6 and a molecular weight of 368.35 g/mol. Its IUPAC name is 1-[2-(4-hydroxy-3,5-dimethyl-6-oxopyran-2-yl)-1-benzofuran-5-yl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-[2-(4-hydroxy-3,5-dimethyl-6-oxopyran-2-yl)-1-benzofuran-5-yl]piperazine-2,3-dione
PubChem CID54726650
Molecular FormulaC19H16N2O6
Molecular Weight368.35 g/mol
Exact Mass368.10
IUPAC Name1-[2-(4-hydroxy-3,5-dimethyl-6-oxopyran-2-yl)-1-benzofuran-5-yl]piperazine-2,3-dione
SMILESCc1c(-c2cc3cc(N4CCNC(=O)C4=O)ccc3o2)oc(=O)c(C)c1O
InChIInChI=1S/C19H16N2O6/c1-9-15(22)10(2)19(25)27-16(9)14-8-11-7-12(3-4-13(11)26-14)21-6-5-20-17(23)18(21)24/h3-4,7-8,22H,5-6H2,1-2H3,(H,20,23)
InChIKeyIJTGHJBXBXHQNI-UHFFFAOYSA-N
XLogP1.84
TPSA112.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-hydroxy-3,5-dimethyl-6-oxopyran-2-yl)-1-benzofuran-5-yl]piperazine-2,3-dione?
The IUPAC name of 1-[2-(4-hydroxy-3,5-dimethyl-6-oxopyran-2-yl)-1-benzofuran-5-yl]piperazine-2,3-dione (CID 54726650) is 1-[2-(4-hydroxy-3,5-dimethyl-6-oxopyran-2-yl)-1-benzofuran-5-yl]piperazine-2,3-dione.
What is the SMILES notation for 1-[2-(4-hydroxy-3,5-dimethyl-6-oxopyran-2-yl)-1-benzofuran-5-yl]piperazine-2,3-dione?
The canonical SMILES for 1-[2-(4-hydroxy-3,5-dimethyl-6-oxopyran-2-yl)-1-benzofuran-5-yl]piperazine-2,3-dione is Cc1c(-c2cc3cc(N4CCNC(=O)C4=O)ccc3o2)oc(=O)c(C)c1O.
What is the InChIKey of 1-[2-(4-hydroxy-3,5-dimethyl-6-oxopyran-2-yl)-1-benzofuran-5-yl]piperazine-2,3-dione?
The InChIKey is IJTGHJBXBXHQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O6/c1-9-15(22)10(2)19(25)27-16(9)14-8-11-7-12(3-4-13(11)26-14)21-6-5-20-17(23)18(21)24/h3-4,7-8,22H,5-6H2,1-2H3,(H,20,23).
What are the key properties of 1-[2-(4-hydroxy-3,5-dimethyl-6-oxopyran-2-yl)-1-benzofuran-5-yl]piperazine-2,3-dione?
1-[2-(4-hydroxy-3,5-dimethyl-6-oxopyran-2-yl)-1-benzofuran-5-yl]piperazine-2,3-dione has a molecular weight of 368.35 g/mol, XLogP of 1.84, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-hydroxy-3,5-dimethyl-6-oxopyran-2-yl)-1-benzofuran-5-yl]piperazine-2,3-dione is sourced from PubChem (CID 54726650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).