5-[(E)-2-carboxyethenyl]-2-[3-carboxy-7-methoxy-2-(3-methoxy-4-sulfophenyl)-2,3-dihydro-1-benzofuran-5-yl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylic acid

C30H26O14S — CID 45137068

About 5-[(E)-2-carboxyethenyl]-2-[3-carboxy-7-methoxy-2-(3-methoxy-4-sulfophenyl)-2,3-dihydro-1-benzofuran-5-yl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylic acid

5-[(E)-2-carboxyethenyl]-2-[3-carboxy-7-methoxy-2-(3-methoxy-4-sulfophenyl)-2,3-dihydro-1-benzofuran-5-yl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylic acid (PubChem CID 45137068) has the molecular formula C30H26O14S and a molecular weight of 642.59 g/mol. Its IUPAC name is 5-[(E)-2-carboxyethenyl]-2-[3-carboxy-7-methoxy-2-(3-methoxy-4-sulfophenyl)-2,3-dihydro-1-benzofuran-5-yl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(E)-2-carboxyethenyl]-2-[3-carboxy-7-methoxy-2-(3-methoxy-4-sulfophenyl)-2,3-dihydro-1-benzofuran-5-yl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylic acid
• PubChem CID: 45137068
• Molecular Formula: C30H26O14S
• Molecular Weight: 642.59 g/mol
• Exact Mass: 642.10
• IUPAC Name: 5-[(E)-2-carboxyethenyl]-2-[3-carboxy-7-methoxy-2-(3-methoxy-4-sulfophenyl)-2,3-dihydro-1-benzofuran-5-yl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylic acid
• SMILES: COc1cc(C2Oc3c(OC)cc(C4Oc5c(OC)cc(/C=C/C(=O)O)cc5C4C(=O)O)cc3C2C(=O)O)ccc1S(=O)(=O)O
• InChI: InChI=1S/C30H26O14S/c1-40-18-11-14(5-6-21(18)45(37,38)39)25-24(30(35)36)17-10-15(12-20(42-3)28(17)43-25)26-23(29(33)34)16-8-13(4-7-22(31)32)9-19(41-2)27(16)44-26/h4-12,23-26H,1-3H3,(H,31,32)(H,33,34)(H,35,36)(H,37,38,39)/b7-4+
• InChIKey: KYEVEZJCDJKDCU-QPJJXVBHSA-N
• XLogP: 3.66
• TPSA: 212.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.59
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-carboxyethenyl]-2-[3-carboxy-7-methoxy-2-(3-methoxy-4-sulfophenyl)-2,3-dihydro-1-benzofuran-5-yl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylic acid?

The IUPAC name of 5-[(E)-2-carboxyethenyl]-2-[3-carboxy-7-methoxy-2-(3-methoxy-4-sulfophenyl)-2,3-dihydro-1-benzofuran-5-yl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylic acid (CID 45137068) is 5-[(E)-2-carboxyethenyl]-2-[3-carboxy-7-methoxy-2-(3-methoxy-4-sulfophenyl)-2,3-dihydro-1-benzofuran-5-yl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylic acid.

What is the SMILES notation for 5-[(E)-2-carboxyethenyl]-2-[3-carboxy-7-methoxy-2-(3-methoxy-4-sulfophenyl)-2,3-dihydro-1-benzofuran-5-yl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylic acid?

The canonical SMILES for 5-[(E)-2-carboxyethenyl]-2-[3-carboxy-7-methoxy-2-(3-methoxy-4-sulfophenyl)-2,3-dihydro-1-benzofuran-5-yl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylic acid is COc1cc(C2Oc3c(OC)cc(C4Oc5c(OC)cc(/C=C/C(=O)O)cc5C4C(=O)O)cc3C2C(=O)O)ccc1S(=O)(=O)O.

What is the InChIKey of 5-[(E)-2-carboxyethenyl]-2-[3-carboxy-7-methoxy-2-(3-methoxy-4-sulfophenyl)-2,3-dihydro-1-benzofuran-5-yl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylic acid?

The InChIKey is KYEVEZJCDJKDCU-QPJJXVBHSA-N. The full InChI is InChI=1S/C30H26O14S/c1-40-18-11-14(5-6-21(18)45(37,38)39)25-24(30(35)36)17-10-15(12-20(42-3)28(17)43-25)26-23(29(33)34)16-8-13(4-7-22(31)32)9-19(41-2)27(16)44-26/h4-12,23-26H,1-3H3,(H,31,32)(H,33,34)(H,35,36)(H,37,38,39)/b7-4+.

What are the key properties of 5-[(E)-2-carboxyethenyl]-2-[3-carboxy-7-methoxy-2-(3-methoxy-4-sulfophenyl)-2,3-dihydro-1-benzofuran-5-yl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylic acid?

5-[(E)-2-carboxyethenyl]-2-[3-carboxy-7-methoxy-2-(3-methoxy-4-sulfophenyl)-2,3-dihydro-1-benzofuran-5-yl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylic acid has a molecular weight of 642.59 g/mol, XLogP of 3.66, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(E)-2-carboxyethenyl]-2-[3-carboxy-7-methoxy-2-(3-methoxy-4-sulfophenyl)-2,3-dihydro-1-benzofuran-5-yl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 45137068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).