3-[[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenoxy]acetyl]amino]benzoic acid

C24H18N2O6 — CID 10252097

IUPAC3-[[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenoxy]acetyl]amino]benzoic acid
SMILESO=C(COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C24H18N2O6/c27-21(25-17-5-3-4-16(12-17)24(30)31)14-32-18-10-8-15(9-11-18)13-26-22(28)19-6-1-2-7-20(19)23(26)29/h1-12H,13-14H2,(H,25,27)(H,30,31)
InChIKeyBJENPALKSMKSAE-UHFFFAOYSA-N
MW430.42 g/mol
LogP3.20
Rot. Bonds7

About 3-[[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenoxy]acetyl]amino]benzoic acid

3-[[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenoxy]acetyl]amino]benzoic acid (PubChem CID 10252097) has the molecular formula C24H18N2O6 and a molecular weight of 430.42 g/mol. Its IUPAC name is 3-[[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenoxy]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenoxy]acetyl]amino]benzoic acid
PubChem CID10252097
Molecular FormulaC24H18N2O6
Molecular Weight430.42 g/mol
Exact Mass430.12
IUPAC Name3-[[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenoxy]acetyl]amino]benzoic acid
SMILESO=C(COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C24H18N2O6/c27-21(25-17-5-3-4-16(12-17)24(30)31)14-32-18-10-8-15(9-11-18)13-26-22(28)19-6-1-2-7-20(19)23(26)29/h1-12H,13-14H2,(H,25,27)(H,30,31)
InChIKeyBJENPALKSMKSAE-UHFFFAOYSA-N
XLogP3.20
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]amino]phenoxy]acetic acid
CID 17342168
3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]benzoic acid
CID 1238428
3-[(2-phenoxyacetyl)amino]benzamide
CID 910367
2-(4-phenylphenoxy)-N-[3-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 26161597
N-[3-(azepane-1-carbonyl)phenyl]-2-(4-phenylphenoxy)acetamide
CID 26159412
2-(4-acetylphenoxy)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]acetamide
CID 56507840
N-benzyl-3-[[2-(4-phenylphenoxy)acetyl]amino]benzamide
CID 28638866
[2-(3,4-difluoroanilino)-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 35165518
4-[(1,3-dioxoisoindol-2-yl)methyl]-N-phenylbenzamide
CID 2995396
3-[[2-[(2-phenoxyacetyl)amino]benzoyl]amino]benzoic acid
CID 1369639
4-[2-(3-iodoanilino)-2-oxoethoxy]benzoic acid
CID 43214190
methyl 3-[[2-(4-benzoylphenoxy)acetyl]amino]benzoate
CID 2592757

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenoxy]acetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenoxy]acetyl]amino]benzoic acid (CID 10252097) is 3-[[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenoxy]acetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenoxy]acetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenoxy]acetyl]amino]benzoic acid is O=C(COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenoxy]acetyl]amino]benzoic acid?
The InChIKey is BJENPALKSMKSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O6/c27-21(25-17-5-3-4-16(12-17)24(30)31)14-32-18-10-8-15(9-11-18)13-26-22(28)19-6-1-2-7-20(19)23(26)29/h1-12H,13-14H2,(H,25,27)(H,30,31).
What are the key properties of 3-[[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenoxy]acetyl]amino]benzoic acid?
3-[[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenoxy]acetyl]amino]benzoic acid has a molecular weight of 430.42 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenoxy]acetyl]amino]benzoic acid is sourced from PubChem (CID 10252097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).