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

C28H18N4O11 — CID 657141

IUPAC4-[2,4-bis[(3-nitrobenzoyl)amino]phenoxy]phthalic acid
SMILESO=C(Nc1ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)c(NC(=O)c2cccc([N+](=O)[O-])c2)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C28H18N4O11/c33-25(15-3-1-5-18(11-15)31(39)40)29-17-7-10-24(43-20-8-9-21(27(35)36)22(14-20)28(37)38)23(13-17)30-26(34)16-4-2-6-19(12-16)32(41)42/h1-14H,(H,29,33)(H,30,34)(H,35,36)(H,37,38)
InChIKeyVFYAZSTYKPFSFL-UHFFFAOYSA-N
MW586.47 g/mol
LogP5.20
Rot. Bonds10

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

4-[2,4-bis[(3-nitrobenzoyl)amino]phenoxy]phthalic acid (PubChem CID 657141) has the molecular formula C28H18N4O11 and a molecular weight of 586.47 g/mol. Its IUPAC name is 4-[2,4-bis[(3-nitrobenzoyl)amino]phenoxy]phthalic acid.

Molecular Properties

Compound Name4-[2,4-bis[(3-nitrobenzoyl)amino]phenoxy]phthalic acid
PubChem CID657141
Molecular FormulaC28H18N4O11
Molecular Weight586.47 g/mol
Exact Mass586.10
IUPAC Name4-[2,4-bis[(3-nitrobenzoyl)amino]phenoxy]phthalic acid
SMILESO=C(Nc1ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)c(NC(=O)c2cccc([N+](=O)[O-])c2)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C28H18N4O11/c33-25(15-3-1-5-18(11-15)31(39)40)29-17-7-10-24(43-20-8-9-21(27(35)36)22(14-20)28(37)38)23(13-17)30-26(34)16-4-2-6-19(12-16)32(41)42/h1-14H,(H,29,33)(H,30,34)(H,35,36)(H,37,38)
InChIKeyVFYAZSTYKPFSFL-UHFFFAOYSA-N
XLogP5.20
TPSA228.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.47
LogP ≤ 55.20
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'}

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Related Compounds

4-(2-(3-Nitrobenzoylamino)phenoxy)phthalic acid
CID 657140
4-[4-Benzoylamino-2-(3-nitro-benzoylamino)-phenoxy]-phthalic acid
CID 9807339
4-[4-(4-Iodo-benzoylamino)-2-(3-nitro-benzoylamino)-phenoxy]-phthalic acid
CID 9852776
4-[4-Acetylamino-2-(3-nitro-benzoylamino)-phenoxy]-phthalic acid
CID 9869712
4-[5-Methyl-2-(3-nitro-benzoylamino)-phenoxy]-phthalic acid
CID 9910878
4-[4-Bromo-2-(3-nitro-benzoylamino)-phenoxy]-phthalic acid
CID 9913927
4-[4-Methyl-2-(3-nitro-benzoylamino)-phenoxy]-phthalic acid
CID 9932721
4-[5-Methyl-2,4-bis-(3-nitro-benzoylamino)-phenoxy]-phthalic acid
CID 11981200
4-[3-Fluoro-2-(3-nitro-benzoylamino)-phenoxy]-phthalic acid
CID 44354408
4-[3-(3-Nitro-benzoylamino)-naphthalen-2-yloxy]-phthalic acid
CID 44354456
4-[2-[(2-Aminobenzoyl)amino]phenoxy]phthalic acid
CID 70681565
4-[4-Fluoro-2-(3-nitro-benzoylamino)-phenoxy]-phthalic acid
CID 9846068

Frequently Asked Questions

What is the IUPAC name of 4-[2,4-bis[(3-nitrobenzoyl)amino]phenoxy]phthalic acid?
The IUPAC name of 4-[2,4-bis[(3-nitrobenzoyl)amino]phenoxy]phthalic acid (CID 657141) is 4-[2,4-bis[(3-nitrobenzoyl)amino]phenoxy]phthalic acid.
What is the SMILES notation for 4-[2,4-bis[(3-nitrobenzoyl)amino]phenoxy]phthalic acid?
The canonical SMILES for 4-[2,4-bis[(3-nitrobenzoyl)amino]phenoxy]phthalic acid is O=C(Nc1ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)c(NC(=O)c2cccc([N+](=O)[O-])c2)c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-[2,4-bis[(3-nitrobenzoyl)amino]phenoxy]phthalic acid?
The InChIKey is VFYAZSTYKPFSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N4O11/c33-25(15-3-1-5-18(11-15)31(39)40)29-17-7-10-24(43-20-8-9-21(27(35)36)22(14-20)28(37)38)23(13-17)30-26(34)16-4-2-6-19(12-16)32(41)42/h1-14H,(H,29,33)(H,30,34)(H,35,36)(H,37,38).
What are the key properties of 4-[2,4-bis[(3-nitrobenzoyl)amino]phenoxy]phthalic acid?
4-[2,4-bis[(3-nitrobenzoyl)amino]phenoxy]phthalic acid has a molecular weight of 586.47 g/mol, XLogP of 5.20, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-bis[(3-nitrobenzoyl)amino]phenoxy]phthalic acid is sourced from PubChem (CID 657141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).