3-[(3-carboxyphenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxo-6-prop-2-enoxyquinoline-2-carboxylic acid

C31H27NO8 — CID 42630532

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

3-[(3-carboxyphenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxo-6-prop-2-enoxyquinoline-2-carboxylic acid (PubChem CID 42630532) has the molecular formula C31H27NO8 and a molecular weight of 541.56 g/mol. Its IUPAC name is 3-[(3-carboxyphenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxo-6-prop-2-enoxyquinoline-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(3-carboxyphenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxo-6-prop-2-enoxyquinoline-2-carboxylic acid
• PubChem CID: 42630532
• Molecular Formula: C31H27NO8
• Molecular Weight: 541.56 g/mol
• Exact Mass: 541.17
• IUPAC Name: 3-[(3-carboxyphenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxo-6-prop-2-enoxyquinoline-2-carboxylic acid
• SMILES: C=CCOc1ccc2c(c1)c(=O)c(Cc1cccc(C(=O)O)c1)c(C(=O)O)n2Cc1cc2c(cc1CC)OCO2
• InChI: InChI=1S/C31H27NO8/c1-3-10-38-22-8-9-25-23(15-22)29(33)24(12-18-6-5-7-20(11-18)30(34)35)28(31(36)37)32(25)16-21-14-27-26(39-17-40-27)13-19(21)4-2/h3,5-9,11,13-15H,1,4,10,12,16-17H2,2H3,(H,34,35)(H,36,37)
• InChIKey: YPYVZNCHGXISOT-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 124.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.56
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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]-4-oxo-6-prop-2-enoxyquinoline-2-carboxylic acid?

The IUPAC name of 3-[(3-carboxyphenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxo-6-prop-2-enoxyquinoline-2-carboxylic acid (CID 42630532) is 3-[(3-carboxyphenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxo-6-prop-2-enoxyquinoline-2-carboxylic acid.

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

The canonical SMILES for 3-[(3-carboxyphenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxo-6-prop-2-enoxyquinoline-2-carboxylic acid is C=CCOc1ccc2c(c1)c(=O)c(Cc1cccc(C(=O)O)c1)c(C(=O)O)n2Cc1cc2c(cc1CC)OCO2.

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

The InChIKey is YPYVZNCHGXISOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27NO8/c1-3-10-38-22-8-9-25-23(15-22)29(33)24(12-18-6-5-7-20(11-18)30(34)35)28(31(36)37)32(25)16-21-14-27-26(39-17-40-27)13-19(21)4-2/h3,5-9,11,13-15H,1,4,10,12,16-17H2,2H3,(H,34,35)(H,36,37).

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

3-[(3-carboxyphenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxo-6-prop-2-enoxyquinoline-2-carboxylic acid has a molecular weight of 541.56 g/mol, XLogP of 4.89, 10 rotatable bonds, 2 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]-4-oxo-6-prop-2-enoxyquinoline-2-carboxylic acid is sourced from PubChem (CID 42630532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).