4-[[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]methyl]benzoic acid

C22H14N2O7 — CID 1365399

IUPAC4-[[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2C(=O)c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3C2=O)cc1
InChIInChI=1S/C22H14N2O7/c25-20-18-10-9-17(31-16-7-5-15(6-8-16)24(29)30)11-19(18)21(26)23(20)12-13-1-3-14(4-2-13)22(27)28/h1-11H,12H2,(H,27,28)
InChIKeyJVPBKODEQYWOKA-UHFFFAOYSA-N
MW418.36 g/mol
LogP3.88
Rot. Bonds6

About 4-[[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]methyl]benzoic acid

4-[[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]methyl]benzoic acid (PubChem CID 1365399) has the molecular formula C22H14N2O7 and a molecular weight of 418.36 g/mol. Its IUPAC name is 4-[[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]methyl]benzoic acid
PubChem CID1365399
Molecular FormulaC22H14N2O7
Molecular Weight418.36 g/mol
Exact Mass418.08
IUPAC Name4-[[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2C(=O)c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3C2=O)cc1
InChIInChI=1S/C22H14N2O7/c25-20-18-10-9-17(31-16-7-5-15(6-8-16)24(29)30)11-19(18)21(26)23(20)12-13-1-3-14(4-2-13)22(27)28/h1-11H,12H2,(H,27,28)
InChIKeyJVPBKODEQYWOKA-UHFFFAOYSA-N
XLogP3.88
TPSA127.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.36
LogP ≤ 53.88
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]methyl]benzoic acid (CID 1365399) is 4-[[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2C(=O)c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3C2=O)cc1.
What is the InChIKey of 4-[[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]methyl]benzoic acid?
The InChIKey is JVPBKODEQYWOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O7/c25-20-18-10-9-17(31-16-7-5-15(6-8-16)24(29)30)11-19(18)21(26)23(20)12-13-1-3-14(4-2-13)22(27)28/h1-11H,12H2,(H,27,28).
What are the key properties of 4-[[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]methyl]benzoic acid?
4-[[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]methyl]benzoic acid has a molecular weight of 418.36 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]methyl]benzoic acid is sourced from PubChem (CID 1365399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).