5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoic acid

C18H15NO5 — CID 3795474

IUPAC5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoic acid
SMILESCCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)O
InChIInChI=1S/C18H15NO5/c1-2-24-15-8-7-11(9-14(15)18(22)23)10-19-16(20)12-5-3-4-6-13(12)17(19)21/h3-9H,2,10H2,1H3,(H,22,23)
InChIKeyAXIBWLCQMPQDMG-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.58
Rot. Bonds5

About 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoic acid

5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoic acid (PubChem CID 3795474) has the molecular formula C18H15NO5 and a molecular weight of 325.32 g/mol. Its IUPAC name is 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoic acid.

Molecular Properties

Compound Name5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoic acid
PubChem CID3795474
Molecular FormulaC18H15NO5
Molecular Weight325.32 g/mol
Exact Mass325.10
IUPAC Name5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoic acid
SMILESCCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)O
InChIInChI=1S/C18H15NO5/c1-2-24-15-8-7-11(9-14(15)18(22)23)10-19-16(20)12-5-3-4-6-13(12)17(19)21/h3-9H,2,10H2,1H3,(H,22,23)
InChIKeyAXIBWLCQMPQDMG-UHFFFAOYSA-N
XLogP2.58
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoic acid?
The IUPAC name of 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoic acid (CID 3795474) is 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoic acid.
What is the SMILES notation for 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoic acid?
The canonical SMILES for 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoic acid is CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)O.
What is the InChIKey of 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoic acid?
The InChIKey is AXIBWLCQMPQDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO5/c1-2-24-15-8-7-11(9-14(15)18(22)23)10-19-16(20)12-5-3-4-6-13(12)17(19)21/h3-9H,2,10H2,1H3,(H,22,23).
What are the key properties of 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoic acid?
5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoic acid has a molecular weight of 325.32 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoic acid is sourced from PubChem (CID 3795474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).