4-[2-[4-(1,3-dioxoisoindol-2-yl)phenyl]ethyl]benzoic acid

C23H17NO4 — CID 56669679

IUPAC4-[2-[4-(1,3-dioxoisoindol-2-yl)phenyl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCc2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C23H17NO4/c25-21-19-3-1-2-4-20(19)22(26)24(21)18-13-9-16(10-14-18)6-5-15-7-11-17(12-8-15)23(27)28/h1-4,7-14H,5-6H2,(H,27,28)
InChIKeyRIIFUEBZKPXUJL-UHFFFAOYSA-N
MW371.39 g/mol
LogP3.97
Rot. Bonds5

About 4-[2-[4-(1,3-dioxoisoindol-2-yl)phenyl]ethyl]benzoic acid

4-[2-[4-(1,3-dioxoisoindol-2-yl)phenyl]ethyl]benzoic acid (PubChem CID 56669679) has the molecular formula C23H17NO4 and a molecular weight of 371.39 g/mol. Its IUPAC name is 4-[2-[4-(1,3-dioxoisoindol-2-yl)phenyl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-(1,3-dioxoisoindol-2-yl)phenyl]ethyl]benzoic acid
PubChem CID56669679
Molecular FormulaC23H17NO4
Molecular Weight371.39 g/mol
Exact Mass371.12
IUPAC Name4-[2-[4-(1,3-dioxoisoindol-2-yl)phenyl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCc2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C23H17NO4/c25-21-19-3-1-2-4-20(19)22(26)24(21)18-13-9-16(10-14-18)6-5-15-7-11-17(12-8-15)23(27)28/h1-4,7-14H,5-6H2,(H,27,28)
InChIKeyRIIFUEBZKPXUJL-UHFFFAOYSA-N
XLogP3.97
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(1,3-dioxoisoindol-2-yl)phenyl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[4-(1,3-dioxoisoindol-2-yl)phenyl]ethyl]benzoic acid (CID 56669679) is 4-[2-[4-(1,3-dioxoisoindol-2-yl)phenyl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[4-(1,3-dioxoisoindol-2-yl)phenyl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[4-(1,3-dioxoisoindol-2-yl)phenyl]ethyl]benzoic acid is O=C(O)c1ccc(CCc2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1.
What is the InChIKey of 4-[2-[4-(1,3-dioxoisoindol-2-yl)phenyl]ethyl]benzoic acid?
The InChIKey is RIIFUEBZKPXUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO4/c25-21-19-3-1-2-4-20(19)22(26)24(21)18-13-9-16(10-14-18)6-5-15-7-11-17(12-8-15)23(27)28/h1-4,7-14H,5-6H2,(H,27,28).
What are the key properties of 4-[2-[4-(1,3-dioxoisoindol-2-yl)phenyl]ethyl]benzoic acid?
4-[2-[4-(1,3-dioxoisoindol-2-yl)phenyl]ethyl]benzoic acid has a molecular weight of 371.39 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(1,3-dioxoisoindol-2-yl)phenyl]ethyl]benzoic acid is sourced from PubChem (CID 56669679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).