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

C20H19NO6 — CID 71561776

IUPAC3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1OCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H19NO6/c1-26-16-9-8-13(20(24)25)12-17(16)27-11-5-4-10-21-18(22)14-6-2-3-7-15(14)19(21)23/h2-3,6-9,12H,4-5,10-11H2,1H3,(H,24,25)
InChIKeyUVSDJAMBSKPBJH-UHFFFAOYSA-N
MW369.37 g/mol
LogP2.85
Rot. Bonds8

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

3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-4-methoxybenzoic acid (PubChem CID 71561776) has the molecular formula C20H19NO6 and a molecular weight of 369.37 g/mol. Its IUPAC name is 3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-4-methoxybenzoic acid
PubChem CID71561776
Molecular FormulaC20H19NO6
Molecular Weight369.37 g/mol
Exact Mass369.12
IUPAC Name3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1OCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H19NO6/c1-26-16-9-8-13(20(24)25)12-17(16)27-11-5-4-10-21-18(22)14-6-2-3-7-15(14)19(21)23/h2-3,6-9,12H,4-5,10-11H2,1H3,(H,24,25)
InChIKeyUVSDJAMBSKPBJH-UHFFFAOYSA-N
XLogP2.85
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 52.85
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-[3-(1,3-dioxoisoindol-2-yl)propoxy]-4-methoxybenzoic acid
CID 71561775
2-[4-(4-bromo-2-methoxyphenoxy)butyl]isoindole-1,3-dione
CID 155920686
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-[4-(2-acetylphenoxy)butyl]isoindole-1,3-dione
CID 112788844
4-methoxy-3-(2-phenylsulfanylethoxy)benzoic acid
CID 79227563
2-(6-methoxyhexyl)isoindole-1,3-dione
CID 14947433
2-[3-(6,7-dimethoxyquinolin-4-yl)oxypropyl]isoindole-1,3-dione
CID 22936492
2-[8-(3-methoxyphenoxy)octyl]isoindole-1,3-dione
CID 90319094
2-[5-(4-amino-2-hydroxyphenoxy)pentyl]isoindole-1,3-dione
CID 3030015

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-4-methoxybenzoic acid?
The IUPAC name of 3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-4-methoxybenzoic acid (CID 71561776) is 3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-4-methoxybenzoic acid?
The canonical SMILES for 3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1OCCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-4-methoxybenzoic acid?
The InChIKey is UVSDJAMBSKPBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO6/c1-26-16-9-8-13(20(24)25)12-17(16)27-11-5-4-10-21-18(22)14-6-2-3-7-15(14)19(21)23/h2-3,6-9,12H,4-5,10-11H2,1H3,(H,24,25).
What are the key properties of 3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-4-methoxybenzoic acid?
3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-4-methoxybenzoic acid has a molecular weight of 369.37 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-4-methoxybenzoic acid is sourced from PubChem (CID 71561776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).