3-[(3-carboxyphenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-6-hydroxy-4-oxoquinoline-2-carboxylic acid

C28H23NO8 — CID 24997097

About 3-[(3-carboxyphenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-6-hydroxy-4-oxoquinoline-2-carboxylic acid

3-[(3-carboxyphenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-6-hydroxy-4-oxoquinoline-2-carboxylic acid (PubChem CID 24997097) has the molecular formula C28H23NO8 and a molecular weight of 501.49 g/mol. Its IUPAC name is 3-[(3-carboxyphenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-6-hydroxy-4-oxoquinoline-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(3-carboxyphenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-6-hydroxy-4-oxoquinoline-2-carboxylic acid
• PubChem CID: 24997097
• Molecular Formula: C28H23NO8
• Molecular Weight: 501.49 g/mol
• Exact Mass: 501.14
• IUPAC Name: 3-[(3-carboxyphenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-6-hydroxy-4-oxoquinoline-2-carboxylic acid
• SMILES: CCc1cc2c(cc1Cn1c(C(=O)O)c(Cc3cccc(C(=O)O)c3)c(=O)c3cc(O)ccc31)OCO2
• InChI: InChI=1S/C28H23NO8/c1-2-16-10-23-24(37-14-36-23)11-18(16)13-29-22-7-6-19(30)12-20(22)26(31)21(25(29)28(34)35)9-15-4-3-5-17(8-15)27(32)33/h3-8,10-12,30H,2,9,13-14H2,1H3,(H,32,33)(H,34,35)
• InChIKey: FFJSPULNDJGPKT-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 135.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.49
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(3-carboxyphenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-6-hydroxy-4-oxoquinoline-2-carboxylic acid?

The IUPAC name of 3-[(3-carboxyphenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-6-hydroxy-4-oxoquinoline-2-carboxylic acid (CID 24997097) is 3-[(3-carboxyphenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-6-hydroxy-4-oxoquinoline-2-carboxylic acid.

What is the SMILES notation for 3-[(3-carboxyphenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-6-hydroxy-4-oxoquinoline-2-carboxylic acid?

The canonical SMILES for 3-[(3-carboxyphenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-6-hydroxy-4-oxoquinoline-2-carboxylic acid is CCc1cc2c(cc1Cn1c(C(=O)O)c(Cc3cccc(C(=O)O)c3)c(=O)c3cc(O)ccc31)OCO2.

What is the InChIKey of 3-[(3-carboxyphenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-6-hydroxy-4-oxoquinoline-2-carboxylic acid?

The InChIKey is FFJSPULNDJGPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NO8/c1-2-16-10-23-24(37-14-36-23)11-18(16)13-29-22-7-6-19(30)12-20(22)26(31)21(25(29)28(34)35)9-15-4-3-5-17(8-15)27(32)33/h3-8,10-12,30H,2,9,13-14H2,1H3,(H,32,33)(H,34,35).

What are the key properties of 3-[(3-carboxyphenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-6-hydroxy-4-oxoquinoline-2-carboxylic acid?

3-[(3-carboxyphenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-6-hydroxy-4-oxoquinoline-2-carboxylic acid has a molecular weight of 501.49 g/mol, XLogP of 4.03, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-carboxyphenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-6-hydroxy-4-oxoquinoline-2-carboxylic acid is sourced from PubChem (CID 24997097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).