2-[2-[6-[(3,4-dichlorophenyl)methoxy]-1-benzofuran-3-yl]-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioic acid

C29H21Cl2N3O8 — CID 129072100

About 2-[2-[6-[(3,4-dichlorophenyl)methoxy]-1-benzofuran-3-yl]-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioic acid

2-[2-[6-[(3,4-dichlorophenyl)methoxy]-1-benzofuran-3-yl]-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioic acid (PubChem CID 129072100) has the molecular formula C29H21Cl2N3O8 and a molecular weight of 610.41 g/mol. Its IUPAC name is 2-[2-[6-[(3,4-dichlorophenyl)methoxy]-1-benzofuran-3-yl]-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioic acid.

Molecular Properties

• Compound Name: 2-[2-[6-[(3,4-dichlorophenyl)methoxy]-1-benzofuran-3-yl]-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioic acid
• PubChem CID: 129072100
• Molecular Formula: C29H21Cl2N3O8
• Molecular Weight: 610.41 g/mol
• Exact Mass: 609.07
• IUPAC Name: 2-[2-[6-[(3,4-dichlorophenyl)methoxy]-1-benzofuran-3-yl]-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioic acid
• SMILES: O=C(CC(CCn1nnc2ccccc2c1=O)(C(=O)O)C(=O)O)c1coc2cc(OCc3ccc(Cl)c(Cl)c3)ccc12
• InChI: InChI=1S/C29H21Cl2N3O8/c30-21-8-5-16(11-22(21)31)14-41-17-6-7-18-20(15-42-25(18)12-17)24(35)13-29(27(37)38,28(39)40)9-10-34-26(36)19-3-1-2-4-23(19)32-33-34/h1-8,11-12,15H,9-10,13-14H2,(H,37,38)(H,39,40)
• InChIKey: JZLUYTXBPTZXKU-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 161.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.41
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-[(3,4-dichlorophenyl)methoxy]-1-benzofuran-3-yl]-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioic acid?

The IUPAC name of 2-[2-[6-[(3,4-dichlorophenyl)methoxy]-1-benzofuran-3-yl]-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioic acid (CID 129072100) is 2-[2-[6-[(3,4-dichlorophenyl)methoxy]-1-benzofuran-3-yl]-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioic acid.

What is the SMILES notation for 2-[2-[6-[(3,4-dichlorophenyl)methoxy]-1-benzofuran-3-yl]-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioic acid?

The canonical SMILES for 2-[2-[6-[(3,4-dichlorophenyl)methoxy]-1-benzofuran-3-yl]-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioic acid is O=C(CC(CCn1nnc2ccccc2c1=O)(C(=O)O)C(=O)O)c1coc2cc(OCc3ccc(Cl)c(Cl)c3)ccc12.

What is the InChIKey of 2-[2-[6-[(3,4-dichlorophenyl)methoxy]-1-benzofuran-3-yl]-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioic acid?

The InChIKey is JZLUYTXBPTZXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21Cl2N3O8/c30-21-8-5-16(11-22(21)31)14-41-17-6-7-18-20(15-42-25(18)12-17)24(35)13-29(27(37)38,28(39)40)9-10-34-26(36)19-3-1-2-4-23(19)32-33-34/h1-8,11-12,15H,9-10,13-14H2,(H,37,38)(H,39,40).

What are the key properties of 2-[2-[6-[(3,4-dichlorophenyl)methoxy]-1-benzofuran-3-yl]-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioic acid?

2-[2-[6-[(3,4-dichlorophenyl)methoxy]-1-benzofuran-3-yl]-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioic acid has a molecular weight of 610.41 g/mol, XLogP of 5.24, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[6-[(3,4-dichlorophenyl)methoxy]-1-benzofuran-3-yl]-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioic acid is sourced from PubChem (CID 129072100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).