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

C30H27NO9 — CID 42630654

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

3-[(3-carboxyphenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-6-(methoxymethoxy)-4-oxoquinoline-2-carboxylic acid (PubChem CID 42630654) has the molecular formula C30H27NO9 and a molecular weight of 545.54 g/mol. Its IUPAC name is 3-[(3-carboxyphenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-6-(methoxymethoxy)-4-oxoquinoline-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(3-carboxyphenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-6-(methoxymethoxy)-4-oxoquinoline-2-carboxylic acid
• PubChem CID: 42630654
• Molecular Formula: C30H27NO9
• Molecular Weight: 545.54 g/mol
• Exact Mass: 545.17
• IUPAC Name: 3-[(3-carboxyphenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-6-(methoxymethoxy)-4-oxoquinoline-2-carboxylic acid
• SMILES: CCc1cc2c(cc1Cn1c(C(=O)O)c(Cc3cccc(C(=O)O)c3)c(=O)c3cc(OCOC)ccc31)OCO2
• InChI: InChI=1S/C30H27NO9/c1-3-18-11-25-26(40-16-39-25)12-20(18)14-31-24-8-7-21(38-15-37-2)13-22(24)28(32)23(27(31)30(35)36)10-17-5-4-6-19(9-17)29(33)34/h4-9,11-13H,3,10,14-16H2,1-2H3,(H,33,34)(H,35,36)
• InChIKey: GNUKWUWFLYQCGT-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 133.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.54
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[(3-carboxyphenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-6-(methoxymethoxy)-4-oxoquinoline-2-carboxylic acid (CID 42630654) is 3-[(3-carboxyphenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-6-(methoxymethoxy)-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-(methoxymethoxy)-4-oxoquinoline-2-carboxylic acid?

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

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

The InChIKey is GNUKWUWFLYQCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO9/c1-3-18-11-25-26(40-16-39-25)12-20(18)14-31-24-8-7-21(38-15-37-2)13-22(24)28(32)23(27(31)30(35)36)10-17-5-4-6-19(9-17)29(33)34/h4-9,11-13H,3,10,14-16H2,1-2H3,(H,33,34)(H,35,36).

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

3-[(3-carboxyphenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-6-(methoxymethoxy)-4-oxoquinoline-2-carboxylic acid has a molecular weight of 545.54 g/mol, XLogP of 4.31, 10 rotatable bonds, 2 hydrogen bond donors, and 8 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-(methoxymethoxy)-4-oxoquinoline-2-carboxylic acid is sourced from PubChem (CID 42630654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).