6-hydroxy-4-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)-3,6-bis(2-oxopyrrolidin-1-yl)cyclohexa-2,4-diene-1-carboxylic acid

C25H23N3O11 — CID 70192247

About 6-hydroxy-4-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)-3,6-bis(2-oxopyrrolidin-1-yl)cyclohexa-2,4-diene-1-carboxylic acid

6-hydroxy-4-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)-3,6-bis(2-oxopyrrolidin-1-yl)cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 70192247) has the molecular formula C25H23N3O11 and a molecular weight of 541.47 g/mol. Its IUPAC name is 6-hydroxy-4-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)-3,6-bis(2-oxopyrrolidin-1-yl)cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

• Compound Name: 6-hydroxy-4-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)-3,6-bis(2-oxopyrrolidin-1-yl)cyclohexa-2,4-diene-1-carboxylic acid
• PubChem CID: 70192247
• Molecular Formula: C25H23N3O11
• Molecular Weight: 541.47 g/mol
• Exact Mass: 541.13
• IUPAC Name: 6-hydroxy-4-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)-3,6-bis(2-oxopyrrolidin-1-yl)cyclohexa-2,4-diene-1-carboxylic acid
• SMILES: COC(=O)Oc1cccc2c(=O)n(C3=CC(O)(N4CCCC4=O)C(C(=O)O)C=C3N3CCCC3=O)c(=O)oc12
• InChI: InChI=1S/C25H23N3O11/c1-37-24(35)38-17-6-2-5-13-20(17)39-23(34)28(21(13)31)16-12-25(36,27-10-4-8-19(27)30)14(22(32)33)11-15(16)26-9-3-7-18(26)29/h2,5-6,11-12,14,36H,3-4,7-10H2,1H3,(H,32,33)
• InChIKey: MIXNZGAJCQXMLL-UHFFFAOYSA-N
• XLogP: 0.47
• TPSA: 185.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.47
LogP ≤ 5	0.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-4-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)-3,6-bis(2-oxopyrrolidin-1-yl)cyclohexa-2,4-diene-1-carboxylic acid?

The IUPAC name of 6-hydroxy-4-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)-3,6-bis(2-oxopyrrolidin-1-yl)cyclohexa-2,4-diene-1-carboxylic acid (CID 70192247) is 6-hydroxy-4-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)-3,6-bis(2-oxopyrrolidin-1-yl)cyclohexa-2,4-diene-1-carboxylic acid.

What is the SMILES notation for 6-hydroxy-4-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)-3,6-bis(2-oxopyrrolidin-1-yl)cyclohexa-2,4-diene-1-carboxylic acid?

The canonical SMILES for 6-hydroxy-4-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)-3,6-bis(2-oxopyrrolidin-1-yl)cyclohexa-2,4-diene-1-carboxylic acid is COC(=O)Oc1cccc2c(=O)n(C3=CC(O)(N4CCCC4=O)C(C(=O)O)C=C3N3CCCC3=O)c(=O)oc12.

What is the InChIKey of 6-hydroxy-4-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)-3,6-bis(2-oxopyrrolidin-1-yl)cyclohexa-2,4-diene-1-carboxylic acid?

The InChIKey is MIXNZGAJCQXMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O11/c1-37-24(35)38-17-6-2-5-13-20(17)39-23(34)28(21(13)31)16-12-25(36,27-10-4-8-19(27)30)14(22(32)33)11-15(16)26-9-3-7-18(26)29/h2,5-6,11-12,14,36H,3-4,7-10H2,1H3,(H,32,33).

What are the key properties of 6-hydroxy-4-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)-3,6-bis(2-oxopyrrolidin-1-yl)cyclohexa-2,4-diene-1-carboxylic acid?

6-hydroxy-4-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)-3,6-bis(2-oxopyrrolidin-1-yl)cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 541.47 g/mol, XLogP of 0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-hydroxy-4-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)-3,6-bis(2-oxopyrrolidin-1-yl)cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 70192247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).