4-[2-[(2-aminobenzoyl)amino]phenoxy]phthalic acid

C21H16N2O6 — CID 70681565

IUPAC4-[2-[(2-aminobenzoyl)amino]phenoxy]phthalic acid
SMILESNc1ccccc1C(=O)Nc1ccccc1Oc1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C21H16N2O6/c22-16-6-2-1-5-14(16)19(24)23-17-7-3-4-8-18(17)29-12-9-10-13(20(25)26)15(11-12)21(27)28/h1-11H,22H2,(H,23,24)(H,25,26)(H,27,28)
InChIKeyYHBGYJSCROQXQP-UHFFFAOYSA-N
MW392.37 g/mol
LogP3.71
Rot. Bonds6

About 4-[2-[(2-aminobenzoyl)amino]phenoxy]phthalic acid

4-[2-[(2-aminobenzoyl)amino]phenoxy]phthalic acid (PubChem CID 70681565) has the molecular formula C21H16N2O6 and a molecular weight of 392.37 g/mol. Its IUPAC name is 4-[2-[(2-aminobenzoyl)amino]phenoxy]phthalic acid.

Molecular Properties

Compound Name4-[2-[(2-aminobenzoyl)amino]phenoxy]phthalic acid
PubChem CID70681565
Molecular FormulaC21H16N2O6
Molecular Weight392.37 g/mol
Exact Mass392.10
IUPAC Name4-[2-[(2-aminobenzoyl)amino]phenoxy]phthalic acid
SMILESNc1ccccc1C(=O)Nc1ccccc1Oc1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C21H16N2O6/c22-16-6-2-1-5-14(16)19(24)23-17-7-3-4-8-18(17)29-12-9-10-13(20(25)26)15(11-12)21(27)28/h1-11H,22H2,(H,23,24)(H,25,26)(H,27,28)
InChIKeyYHBGYJSCROQXQP-UHFFFAOYSA-N
XLogP3.71
TPSA138.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-aminobenzoyl)amino]phenoxy]phthalic acid?
The IUPAC name of 4-[2-[(2-aminobenzoyl)amino]phenoxy]phthalic acid (CID 70681565) is 4-[2-[(2-aminobenzoyl)amino]phenoxy]phthalic acid.
What is the SMILES notation for 4-[2-[(2-aminobenzoyl)amino]phenoxy]phthalic acid?
The canonical SMILES for 4-[2-[(2-aminobenzoyl)amino]phenoxy]phthalic acid is Nc1ccccc1C(=O)Nc1ccccc1Oc1ccc(C(=O)O)c(C(=O)O)c1.
What is the InChIKey of 4-[2-[(2-aminobenzoyl)amino]phenoxy]phthalic acid?
The InChIKey is YHBGYJSCROQXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O6/c22-16-6-2-1-5-14(16)19(24)23-17-7-3-4-8-18(17)29-12-9-10-13(20(25)26)15(11-12)21(27)28/h1-11H,22H2,(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 4-[2-[(2-aminobenzoyl)amino]phenoxy]phthalic acid?
4-[2-[(2-aminobenzoyl)amino]phenoxy]phthalic acid has a molecular weight of 392.37 g/mol, XLogP of 3.71, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-aminobenzoyl)amino]phenoxy]phthalic acid is sourced from PubChem (CID 70681565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).