2-[3-[[3-(5-nitro-1,3-dioxoisoindol-2-yl)benzoyl]amino]phenoxy]acetic acid

C23H15N3O8 — CID 17341861

IUPAC2-[3-[[3-(5-nitro-1,3-dioxoisoindol-2-yl)benzoyl]amino]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(NC(=O)c2cccc(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)c2)c1
InChIInChI=1S/C23H15N3O8/c27-20(28)12-34-17-6-2-4-14(10-17)24-21(29)13-3-1-5-15(9-13)25-22(30)18-8-7-16(26(32)33)11-19(18)23(25)31/h1-11H,12H2,(H,24,29)(H,27,28)
InChIKeyBJBWDIPNLCKUIE-UHFFFAOYSA-N
MW461.39 g/mol
LogP3.11
Rot. Bonds7

About 2-[3-[[3-(5-nitro-1,3-dioxoisoindol-2-yl)benzoyl]amino]phenoxy]acetic acid

2-[3-[[3-(5-nitro-1,3-dioxoisoindol-2-yl)benzoyl]amino]phenoxy]acetic acid (PubChem CID 17341861) has the molecular formula C23H15N3O8 and a molecular weight of 461.39 g/mol. Its IUPAC name is 2-[3-[[3-(5-nitro-1,3-dioxoisoindol-2-yl)benzoyl]amino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[3-(5-nitro-1,3-dioxoisoindol-2-yl)benzoyl]amino]phenoxy]acetic acid
PubChem CID17341861
Molecular FormulaC23H15N3O8
Molecular Weight461.39 g/mol
Exact Mass461.09
IUPAC Name2-[3-[[3-(5-nitro-1,3-dioxoisoindol-2-yl)benzoyl]amino]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(NC(=O)c2cccc(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)c2)c1
InChIInChI=1S/C23H15N3O8/c27-20(28)12-34-17-6-2-4-14(10-17)24-21(29)13-3-1-5-15(9-13)25-22(30)18-8-7-16(26(32)33)11-19(18)23(25)31/h1-11H,12H2,(H,24,29)(H,27,28)
InChIKeyBJBWDIPNLCKUIE-UHFFFAOYSA-N
XLogP3.11
TPSA156.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.39
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dimethylphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)benzamide
CID 1103603
4-[[2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 1103362
N-(4-fluorophenyl)-2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 1014239
2-(4-fluorophenyl)-N-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 9410846
N-(3-nitrophenyl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxamide
CID 3100594
3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-nitrophenyl)benzamide
CID 132829061
N-[3-(3,3-dimethyl-2-oxobutoxy)phenyl]-3-nitrobenzamide
CID 19645279
2-[4-[[3-(4-nitrophenoxy)benzoyl]amino]phenoxy]acetic acid
CID 17172355
N-(furan-2-ylmethyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)benzamide
CID 17296222
N-(3-nitrophenyl)-1,3-dioxo-2-(4-phenyldiazenylphenyl)isoindole-5-carboxamide
CID 3094268
2-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-5-nitroisoindole-1,3-dione
CID 1132321
2-[3-[(3-chlorobenzoyl)amino]phenoxy]acetic acid
CID 61058711

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(5-nitro-1,3-dioxoisoindol-2-yl)benzoyl]amino]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[3-(5-nitro-1,3-dioxoisoindol-2-yl)benzoyl]amino]phenoxy]acetic acid (CID 17341861) is 2-[3-[[3-(5-nitro-1,3-dioxoisoindol-2-yl)benzoyl]amino]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[3-(5-nitro-1,3-dioxoisoindol-2-yl)benzoyl]amino]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[3-(5-nitro-1,3-dioxoisoindol-2-yl)benzoyl]amino]phenoxy]acetic acid is O=C(O)COc1cccc(NC(=O)c2cccc(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)c2)c1.
What is the InChIKey of 2-[3-[[3-(5-nitro-1,3-dioxoisoindol-2-yl)benzoyl]amino]phenoxy]acetic acid?
The InChIKey is BJBWDIPNLCKUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N3O8/c27-20(28)12-34-17-6-2-4-14(10-17)24-21(29)13-3-1-5-15(9-13)25-22(30)18-8-7-16(26(32)33)11-19(18)23(25)31/h1-11H,12H2,(H,24,29)(H,27,28).
What are the key properties of 2-[3-[[3-(5-nitro-1,3-dioxoisoindol-2-yl)benzoyl]amino]phenoxy]acetic acid?
2-[3-[[3-(5-nitro-1,3-dioxoisoindol-2-yl)benzoyl]amino]phenoxy]acetic acid has a molecular weight of 461.39 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-(5-nitro-1,3-dioxoisoindol-2-yl)benzoyl]amino]phenoxy]acetic acid is sourced from PubChem (CID 17341861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).