2-[[4-[[2-carboxy-5-(1,3-dioxo-2-benzofuran-5-yl)benzoyl]amino]phenyl]carbamoyl]-4-(1,3-dioxo-2-benzofuran-5-yl)benzoic acid

C38H20N2O12 — CID 11763910

IUPAC2-[[4-[[2-carboxy-5-(1,3-dioxo-2-benzofuran-5-yl)benzoyl]amino]phenyl]carbamoyl]-4-(1,3-dioxo-2-benzofuran-5-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2ccc3c(c2)C(=O)OC3=O)cc1C(=O)Nc1ccc(NC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc2C(=O)O)cc1
InChIInChI=1S/C38H20N2O12/c41-31(27-13-17(1-9-23(27)33(43)44)19-3-11-25-29(15-19)37(49)51-35(25)47)39-21-5-7-22(8-6-21)40-32(42)28-14-18(2-10-24(28)34(45)46)20-4-12-26-30(16-20)38(50)52-36(26)48/h1-16H,(H,39,41)(H,40,42)(H,43,44)(H,45,46)
InChIKeyPZHHDOKMDPWRPP-UHFFFAOYSA-N
MW696.58 g/mol
LogP5.54
Rot. Bonds8

About 2-[[4-[[2-carboxy-5-(1,3-dioxo-2-benzofuran-5-yl)benzoyl]amino]phenyl]carbamoyl]-4-(1,3-dioxo-2-benzofuran-5-yl)benzoic acid

2-[[4-[[2-carboxy-5-(1,3-dioxo-2-benzofuran-5-yl)benzoyl]amino]phenyl]carbamoyl]-4-(1,3-dioxo-2-benzofuran-5-yl)benzoic acid (PubChem CID 11763910) has the molecular formula C38H20N2O12 and a molecular weight of 696.58 g/mol. Its IUPAC name is 2-[[4-[[2-carboxy-5-(1,3-dioxo-2-benzofuran-5-yl)benzoyl]amino]phenyl]carbamoyl]-4-(1,3-dioxo-2-benzofuran-5-yl)benzoic acid.

Molecular Properties

Compound Name2-[[4-[[2-carboxy-5-(1,3-dioxo-2-benzofuran-5-yl)benzoyl]amino]phenyl]carbamoyl]-4-(1,3-dioxo-2-benzofuran-5-yl)benzoic acid
PubChem CID11763910
Molecular FormulaC38H20N2O12
Molecular Weight696.58 g/mol
Exact Mass696.10
IUPAC Name2-[[4-[[2-carboxy-5-(1,3-dioxo-2-benzofuran-5-yl)benzoyl]amino]phenyl]carbamoyl]-4-(1,3-dioxo-2-benzofuran-5-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2ccc3c(c2)C(=O)OC3=O)cc1C(=O)Nc1ccc(NC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc2C(=O)O)cc1
InChIInChI=1S/C38H20N2O12/c41-31(27-13-17(1-9-23(27)33(43)44)19-3-11-25-29(15-19)37(49)51-35(25)47)39-21-5-7-22(8-6-21)40-32(42)28-14-18(2-10-24(28)34(45)46)20-4-12-26-30(16-20)38(50)52-36(26)48/h1-16H,(H,39,41)(H,40,42)(H,43,44)(H,45,46)
InChIKeyPZHHDOKMDPWRPP-UHFFFAOYSA-N
XLogP5.54
TPSA219.54 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.58
LogP ≤ 55.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-carboxy-5-(1,3-dioxo-2-benzofuran-5-yl)benzoyl]amino]phenyl]carbamoyl]-4-(1,3-dioxo-2-benzofuran-5-yl)benzoic acid?
The IUPAC name of 2-[[4-[[2-carboxy-5-(1,3-dioxo-2-benzofuran-5-yl)benzoyl]amino]phenyl]carbamoyl]-4-(1,3-dioxo-2-benzofuran-5-yl)benzoic acid (CID 11763910) is 2-[[4-[[2-carboxy-5-(1,3-dioxo-2-benzofuran-5-yl)benzoyl]amino]phenyl]carbamoyl]-4-(1,3-dioxo-2-benzofuran-5-yl)benzoic acid.
What is the SMILES notation for 2-[[4-[[2-carboxy-5-(1,3-dioxo-2-benzofuran-5-yl)benzoyl]amino]phenyl]carbamoyl]-4-(1,3-dioxo-2-benzofuran-5-yl)benzoic acid?
The canonical SMILES for 2-[[4-[[2-carboxy-5-(1,3-dioxo-2-benzofuran-5-yl)benzoyl]amino]phenyl]carbamoyl]-4-(1,3-dioxo-2-benzofuran-5-yl)benzoic acid is O=C(O)c1ccc(-c2ccc3c(c2)C(=O)OC3=O)cc1C(=O)Nc1ccc(NC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc2C(=O)O)cc1.
What is the InChIKey of 2-[[4-[[2-carboxy-5-(1,3-dioxo-2-benzofuran-5-yl)benzoyl]amino]phenyl]carbamoyl]-4-(1,3-dioxo-2-benzofuran-5-yl)benzoic acid?
The InChIKey is PZHHDOKMDPWRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H20N2O12/c41-31(27-13-17(1-9-23(27)33(43)44)19-3-11-25-29(15-19)37(49)51-35(25)47)39-21-5-7-22(8-6-21)40-32(42)28-14-18(2-10-24(28)34(45)46)20-4-12-26-30(16-20)38(50)52-36(26)48/h1-16H,(H,39,41)(H,40,42)(H,43,44)(H,45,46).
What are the key properties of 2-[[4-[[2-carboxy-5-(1,3-dioxo-2-benzofuran-5-yl)benzoyl]amino]phenyl]carbamoyl]-4-(1,3-dioxo-2-benzofuran-5-yl)benzoic acid?
2-[[4-[[2-carboxy-5-(1,3-dioxo-2-benzofuran-5-yl)benzoyl]amino]phenyl]carbamoyl]-4-(1,3-dioxo-2-benzofuran-5-yl)benzoic acid has a molecular weight of 696.58 g/mol, XLogP of 5.54, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[2-carboxy-5-(1,3-dioxo-2-benzofuran-5-yl)benzoyl]amino]phenyl]carbamoyl]-4-(1,3-dioxo-2-benzofuran-5-yl)benzoic acid is sourced from PubChem (CID 11763910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).