ethane;formic acid;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[methyl(4-oxobutanoyl)amino]benzoic acid

C30H33NO9 — CID 143066158

About ethane;formic acid;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[methyl(4-oxobutanoyl)amino]benzoic acid

ethane;formic acid;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[methyl(4-oxobutanoyl)amino]benzoic acid (PubChem CID 143066158) has the molecular formula C30H33NO9 and a molecular weight of 551.59 g/mol. Its IUPAC name is ethane;formic acid;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[methyl(4-oxobutanoyl)amino]benzoic acid.

Molecular Properties

• Compound Name: ethane;formic acid;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[methyl(4-oxobutanoyl)amino]benzoic acid
• PubChem CID: 143066158
• Molecular Formula: C30H33NO9
• Molecular Weight: 551.59 g/mol
• Exact Mass: 551.22
• IUPAC Name: ethane;formic acid;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[methyl(4-oxobutanoyl)amino]benzoic acid
• SMILES: CC.CC.CN(C(=O)CCC=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.O=CO
• InChI: InChI=1S/C25H19NO7.2C2H6.CH2O2/c1-26(23(30)3-2-10-27)14-4-7-17(20(11-14)25(31)32)24-18-8-5-15(28)12-21(18)33-22-13-16(29)6-9-19(22)24;2*1-2;2-1-3/h4-13,28H,2-3H2,1H3,(H,31,32);2*1-2H3;1H,(H,2,3)
• InChIKey: LQVIUHZYROCRGV-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 162.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.59
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;formic acid;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[methyl(4-oxobutanoyl)amino]benzoic acid?

The IUPAC name of ethane;formic acid;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[methyl(4-oxobutanoyl)amino]benzoic acid (CID 143066158) is ethane;formic acid;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[methyl(4-oxobutanoyl)amino]benzoic acid.

What is the SMILES notation for ethane;formic acid;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[methyl(4-oxobutanoyl)amino]benzoic acid?

The canonical SMILES for ethane;formic acid;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[methyl(4-oxobutanoyl)amino]benzoic acid is CC.CC.CN(C(=O)CCC=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.O=CO.

What is the InChIKey of ethane;formic acid;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[methyl(4-oxobutanoyl)amino]benzoic acid?

The InChIKey is LQVIUHZYROCRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO7.2C2H6.CH2O2/c1-26(23(30)3-2-10-27)14-4-7-17(20(11-14)25(31)32)24-18-8-5-15(28)12-21(18)33-22-13-16(29)6-9-19(22)24;2*1-2;2-1-3/h4-13,28H,2-3H2,1H3,(H,31,32);2*1-2H3;1H,(H,2,3).

What are the key properties of ethane;formic acid;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[methyl(4-oxobutanoyl)amino]benzoic acid?

ethane;formic acid;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[methyl(4-oxobutanoyl)amino]benzoic acid has a molecular weight of 551.59 g/mol, XLogP of 5.66, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;formic acid;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[methyl(4-oxobutanoyl)amino]benzoic acid is sourced from PubChem (CID 143066158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).