4-[5-methyl-2,4-bis[(3-nitrobenzoyl)amino]phenoxy]phthalic acid

C29H20N4O11 — CID 11981200

IUPAC4-[5-methyl-2,4-bis[(3-nitrobenzoyl)amino]phenoxy]phthalic acid
SMILESCc1cc(Oc2ccc(C(=O)O)c(C(=O)O)c2)c(NC(=O)c2cccc([N+](=O)[O-])c2)cc1NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C29H20N4O11/c1-15-10-25(44-20-8-9-21(28(36)37)22(13-20)29(38)39)24(31-27(35)17-5-3-7-19(12-17)33(42)43)14-23(15)30-26(34)16-4-2-6-18(11-16)32(40)41/h2-14H,1H3,(H,30,34)(H,31,35)(H,36,37)(H,38,39)
InChIKeyPRDMNXIIPFRHPG-UHFFFAOYSA-N
MW600.50 g/mol
LogP5.50
Rot. Bonds10

About 4-[5-methyl-2,4-bis[(3-nitrobenzoyl)amino]phenoxy]phthalic acid

4-[5-methyl-2,4-bis[(3-nitrobenzoyl)amino]phenoxy]phthalic acid (PubChem CID 11981200) has the molecular formula C29H20N4O11 and a molecular weight of 600.50 g/mol. Its IUPAC name is 4-[5-methyl-2,4-bis[(3-nitrobenzoyl)amino]phenoxy]phthalic acid.

Molecular Properties

Compound Name4-[5-methyl-2,4-bis[(3-nitrobenzoyl)amino]phenoxy]phthalic acid
PubChem CID11981200
Molecular FormulaC29H20N4O11
Molecular Weight600.50 g/mol
Exact Mass600.11
IUPAC Name4-[5-methyl-2,4-bis[(3-nitrobenzoyl)amino]phenoxy]phthalic acid
SMILESCc1cc(Oc2ccc(C(=O)O)c(C(=O)O)c2)c(NC(=O)c2cccc([N+](=O)[O-])c2)cc1NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C29H20N4O11/c1-15-10-25(44-20-8-9-21(28(36)37)22(13-20)29(38)39)24(31-27(35)17-5-3-7-19(12-17)33(42)43)14-23(15)30-26(34)16-4-2-6-18(11-16)32(40)41/h2-14H,1H3,(H,30,34)(H,31,35)(H,36,37)(H,38,39)
InChIKeyPRDMNXIIPFRHPG-UHFFFAOYSA-N
XLogP5.50
TPSA228.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.50
LogP ≤ 55.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[5-methyl-2,4-bis[(3-nitrobenzoyl)amino]phenoxy]phthalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-2,4-bis[(3-nitrobenzoyl)amino]phenoxy]phthalic acid?
The IUPAC name of 4-[5-methyl-2,4-bis[(3-nitrobenzoyl)amino]phenoxy]phthalic acid (CID 11981200) is 4-[5-methyl-2,4-bis[(3-nitrobenzoyl)amino]phenoxy]phthalic acid.
What is the SMILES notation for 4-[5-methyl-2,4-bis[(3-nitrobenzoyl)amino]phenoxy]phthalic acid?
The canonical SMILES for 4-[5-methyl-2,4-bis[(3-nitrobenzoyl)amino]phenoxy]phthalic acid is Cc1cc(Oc2ccc(C(=O)O)c(C(=O)O)c2)c(NC(=O)c2cccc([N+](=O)[O-])c2)cc1NC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-[5-methyl-2,4-bis[(3-nitrobenzoyl)amino]phenoxy]phthalic acid?
The InChIKey is PRDMNXIIPFRHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N4O11/c1-15-10-25(44-20-8-9-21(28(36)37)22(13-20)29(38)39)24(31-27(35)17-5-3-7-19(12-17)33(42)43)14-23(15)30-26(34)16-4-2-6-18(11-16)32(40)41/h2-14H,1H3,(H,30,34)(H,31,35)(H,36,37)(H,38,39).
What are the key properties of 4-[5-methyl-2,4-bis[(3-nitrobenzoyl)amino]phenoxy]phthalic acid?
4-[5-methyl-2,4-bis[(3-nitrobenzoyl)amino]phenoxy]phthalic acid has a molecular weight of 600.50 g/mol, XLogP of 5.50, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-2,4-bis[(3-nitrobenzoyl)amino]phenoxy]phthalic acid is sourced from PubChem (CID 11981200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).