4-[2-[(3-nitrobenzoyl)amino]phenoxy]phthalic acid

C21H14N2O8 — CID 657140

IUPAC4-[2-[(3-nitrobenzoyl)amino]phenoxy]phthalic acid
SMILESO=C(Nc1ccccc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H14N2O8/c24-19(12-4-3-5-13(10-12)23(29)30)22-17-6-1-2-7-18(17)31-14-8-9-15(20(25)26)16(11-14)21(27)28/h1-11H,(H,22,24)(H,25,26)(H,27,28)
InChIKeyNAQUAVBNIYTIIS-UHFFFAOYSA-N
MW422.35 g/mol
LogP4.04
Rot. Bonds7

About 4-[2-[(3-nitrobenzoyl)amino]phenoxy]phthalic acid

4-[2-[(3-nitrobenzoyl)amino]phenoxy]phthalic acid (PubChem CID 657140) has the molecular formula C21H14N2O8 and a molecular weight of 422.35 g/mol. Its IUPAC name is 4-[2-[(3-nitrobenzoyl)amino]phenoxy]phthalic acid.

Molecular Properties

Compound Name4-[2-[(3-nitrobenzoyl)amino]phenoxy]phthalic acid
PubChem CID657140
Molecular FormulaC21H14N2O8
Molecular Weight422.35 g/mol
Exact Mass422.08
IUPAC Name4-[2-[(3-nitrobenzoyl)amino]phenoxy]phthalic acid
SMILESO=C(Nc1ccccc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H14N2O8/c24-19(12-4-3-5-13(10-12)23(29)30)22-17-6-1-2-7-18(17)31-14-8-9-15(20(25)26)16(11-14)21(27)28/h1-11H,(H,22,24)(H,25,26)(H,27,28)
InChIKeyNAQUAVBNIYTIIS-UHFFFAOYSA-N
XLogP4.04
TPSA156.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.35
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-nitrobenzoyl)amino]phenoxy]phthalic acid?
The IUPAC name of 4-[2-[(3-nitrobenzoyl)amino]phenoxy]phthalic acid (CID 657140) is 4-[2-[(3-nitrobenzoyl)amino]phenoxy]phthalic acid.
What is the SMILES notation for 4-[2-[(3-nitrobenzoyl)amino]phenoxy]phthalic acid?
The canonical SMILES for 4-[2-[(3-nitrobenzoyl)amino]phenoxy]phthalic acid is O=C(Nc1ccccc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-[2-[(3-nitrobenzoyl)amino]phenoxy]phthalic acid?
The InChIKey is NAQUAVBNIYTIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O8/c24-19(12-4-3-5-13(10-12)23(29)30)22-17-6-1-2-7-18(17)31-14-8-9-15(20(25)26)16(11-14)21(27)28/h1-11H,(H,22,24)(H,25,26)(H,27,28).
What are the key properties of 4-[2-[(3-nitrobenzoyl)amino]phenoxy]phthalic acid?
4-[2-[(3-nitrobenzoyl)amino]phenoxy]phthalic acid has a molecular weight of 422.35 g/mol, XLogP of 4.04, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-nitrobenzoyl)amino]phenoxy]phthalic acid is sourced from PubChem (CID 657140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).