3-[[4-[5-[(3-carboxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]benzoyl]amino]benzoic acid

C30H19N3O8 — CID 3094025

IUPAC3-[[4-[5-[(3-carboxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]benzoyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2ccc(N3C(=O)c4ccc(C(=O)Nc5cccc(C(=O)O)c5)cc4C3=O)cc2)c1
InChIInChI=1S/C30H19N3O8/c34-25(31-20-5-1-3-18(13-20)29(38)39)16-7-10-22(11-8-16)33-27(36)23-12-9-17(15-24(23)28(33)37)26(35)32-21-6-2-4-19(14-21)30(40)41/h1-15H,(H,31,34)(H,32,35)(H,38,39)(H,40,41)
InChIKeyFORJYIUWZMPOFL-UHFFFAOYSA-N
MW549.50 g/mol
LogP4.39
Rot. Bonds7

About 3-[[4-[5-[(3-carboxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]benzoyl]amino]benzoic acid

3-[[4-[5-[(3-carboxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]benzoyl]amino]benzoic acid (PubChem CID 3094025) has the molecular formula C30H19N3O8 and a molecular weight of 549.50 g/mol. Its IUPAC name is 3-[[4-[5-[(3-carboxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[4-[5-[(3-carboxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]benzoyl]amino]benzoic acid
PubChem CID3094025
Molecular FormulaC30H19N3O8
Molecular Weight549.50 g/mol
Exact Mass549.12
IUPAC Name3-[[4-[5-[(3-carboxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]benzoyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2ccc(N3C(=O)c4ccc(C(=O)Nc5cccc(C(=O)O)c5)cc4C3=O)cc2)c1
InChIInChI=1S/C30H19N3O8/c34-25(31-20-5-1-3-18(13-20)29(38)39)16-7-10-22(11-8-16)33-27(36)23-12-9-17(15-24(23)28(33)37)26(35)32-21-6-2-4-19(14-21)30(40)41/h1-15H,(H,31,34)(H,32,35)(H,38,39)(H,40,41)
InChIKeyFORJYIUWZMPOFL-UHFFFAOYSA-N
XLogP4.39
TPSA170.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.50
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-[(3-carboxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]benzoyl]amino]benzoic acid?
The IUPAC name of 3-[[4-[5-[(3-carboxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]benzoyl]amino]benzoic acid (CID 3094025) is 3-[[4-[5-[(3-carboxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]benzoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[4-[5-[(3-carboxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]benzoyl]amino]benzoic acid?
The canonical SMILES for 3-[[4-[5-[(3-carboxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]benzoyl]amino]benzoic acid is O=C(O)c1cccc(NC(=O)c2ccc(N3C(=O)c4ccc(C(=O)Nc5cccc(C(=O)O)c5)cc4C3=O)cc2)c1.
What is the InChIKey of 3-[[4-[5-[(3-carboxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]benzoyl]amino]benzoic acid?
The InChIKey is FORJYIUWZMPOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19N3O8/c34-25(31-20-5-1-3-18(13-20)29(38)39)16-7-10-22(11-8-16)33-27(36)23-12-9-17(15-24(23)28(33)37)26(35)32-21-6-2-4-19(14-21)30(40)41/h1-15H,(H,31,34)(H,32,35)(H,38,39)(H,40,41).
What are the key properties of 3-[[4-[5-[(3-carboxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]benzoyl]amino]benzoic acid?
3-[[4-[5-[(3-carboxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]benzoyl]amino]benzoic acid has a molecular weight of 549.50 g/mol, XLogP of 4.39, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-[(3-carboxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]benzoyl]amino]benzoic acid is sourced from PubChem (CID 3094025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).