3-[3-(1,3-dioxoisoindol-2-yl)propoxy]-4-methoxybenzoic acid

C19H17NO6 — CID 71561775

IUPAC3-[3-(1,3-dioxoisoindol-2-yl)propoxy]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1OCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H17NO6/c1-25-15-8-7-12(19(23)24)11-16(15)26-10-4-9-20-17(21)13-5-2-3-6-14(13)18(20)22/h2-3,5-8,11H,4,9-10H2,1H3,(H,23,24)
InChIKeyJYMKDLYXEDFJGQ-UHFFFAOYSA-N
MW355.35 g/mol
LogP2.46
Rot. Bonds7

About 3-[3-(1,3-dioxoisoindol-2-yl)propoxy]-4-methoxybenzoic acid

3-[3-(1,3-dioxoisoindol-2-yl)propoxy]-4-methoxybenzoic acid (PubChem CID 71561775) has the molecular formula C19H17NO6 and a molecular weight of 355.35 g/mol. Its IUPAC name is 3-[3-(1,3-dioxoisoindol-2-yl)propoxy]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[3-(1,3-dioxoisoindol-2-yl)propoxy]-4-methoxybenzoic acid
PubChem CID71561775
Molecular FormulaC19H17NO6
Molecular Weight355.35 g/mol
Exact Mass355.11
IUPAC Name3-[3-(1,3-dioxoisoindol-2-yl)propoxy]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1OCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H17NO6/c1-25-15-8-7-12(19(23)24)11-16(15)26-10-4-9-20-17(21)13-5-2-3-6-14(13)18(20)22/h2-3,5-8,11H,4,9-10H2,1H3,(H,23,24)
InChIKeyJYMKDLYXEDFJGQ-UHFFFAOYSA-N
XLogP2.46
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-4-methoxybenzoic acid
CID 71561776
2-[4-(4-bromo-2-methoxyphenoxy)butyl]isoindole-1,3-dione
CID 155920686
2-[3-(6,7-dimethoxyquinolin-4-yl)oxypropyl]isoindole-1,3-dione
CID 22936492
2-[5-(3-methoxy-4-phenylphenoxy)pentyl]isoindole-1,3-dione
CID 21281161
4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553
2-[12-(4-methyl-2-phenylphenoxy)dodecyl]isoindole-1,3-dione
CID 70494668
2-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]isoindole-1,3-dione
CID 2966288
3-(1,3-dioxoisoindol-2-yl)propyl 3-(tert-butylsulfamoyl)-4-methoxybenzoate
CID 55492493
4-methoxy-3-(2-phenylsulfanylethoxy)benzoic acid
CID 79227563
2-[4-(2-acetylphenoxy)butyl]isoindole-1,3-dione
CID 112788844
2-(6-methoxyhexyl)isoindole-1,3-dione
CID 14947433

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3-dioxoisoindol-2-yl)propoxy]-4-methoxybenzoic acid?
The IUPAC name of 3-[3-(1,3-dioxoisoindol-2-yl)propoxy]-4-methoxybenzoic acid (CID 71561775) is 3-[3-(1,3-dioxoisoindol-2-yl)propoxy]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[3-(1,3-dioxoisoindol-2-yl)propoxy]-4-methoxybenzoic acid?
The canonical SMILES for 3-[3-(1,3-dioxoisoindol-2-yl)propoxy]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1OCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 3-[3-(1,3-dioxoisoindol-2-yl)propoxy]-4-methoxybenzoic acid?
The InChIKey is JYMKDLYXEDFJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO6/c1-25-15-8-7-12(19(23)24)11-16(15)26-10-4-9-20-17(21)13-5-2-3-6-14(13)18(20)22/h2-3,5-8,11H,4,9-10H2,1H3,(H,23,24).
What are the key properties of 3-[3-(1,3-dioxoisoindol-2-yl)propoxy]-4-methoxybenzoic acid?
3-[3-(1,3-dioxoisoindol-2-yl)propoxy]-4-methoxybenzoic acid has a molecular weight of 355.35 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,3-dioxoisoindol-2-yl)propoxy]-4-methoxybenzoic acid is sourced from PubChem (CID 71561775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).