2-[4-(3-methylbutoxycarbonyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid

C21H19NO6 — CID 1268917

IUPAC2-[4-(3-methylbutoxycarbonyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESCC(C)CCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1
InChIInChI=1S/C21H19NO6/c1-12(2)9-10-28-21(27)13-3-6-15(7-4-13)22-18(23)16-8-5-14(20(25)26)11-17(16)19(22)24/h3-8,11-12H,9-10H2,1-2H3,(H,25,26)
InChIKeyWYGORBHDYPSVMO-UHFFFAOYSA-N
MW381.38 g/mol
LogP3.39
Rot. Bonds6

About 2-[4-(3-methylbutoxycarbonyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid

2-[4-(3-methylbutoxycarbonyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 1268917) has the molecular formula C21H19NO6 and a molecular weight of 381.38 g/mol. Its IUPAC name is 2-[4-(3-methylbutoxycarbonyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-(3-methylbutoxycarbonyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID1268917
Molecular FormulaC21H19NO6
Molecular Weight381.38 g/mol
Exact Mass381.12
IUPAC Name2-[4-(3-methylbutoxycarbonyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESCC(C)CCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1
InChIInChI=1S/C21H19NO6/c1-12(2)9-10-28-21(27)13-3-6-15(7-4-13)22-18(23)16-8-5-14(20(25)26)11-17(16)19(22)24/h3-8,11-12H,9-10H2,1-2H3,(H,25,26)
InChIKeyWYGORBHDYPSVMO-UHFFFAOYSA-N
XLogP3.39
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methylbutyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 823417
pentyl 1,3-dioxo-2-(4-pentoxycarbonylphenyl)isoindole-5-carboxylate
CID 5056605
2-methylpropyl 2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 827675
2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 759366
butyl 4-[5-[2-(4-butoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate
CID 3094522
2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 867582
butyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 3099106
3-methylbutyl 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate
CID 1100338
[1-(4-methylphenyl)-1-oxopropan-2-yl] 1,3-dioxo-2-(4-propoxycarbonylphenyl)isoindole-5-carboxylate
CID 5062804
propyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2322843
heptyl 4-(5-bromo-1,3-dioxoisoindol-2-yl)benzoate
CID 3094542
[2-(4-methylphenyl)-2-oxoethyl] 2-[4-[2-(4-methylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126185598

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methylbutoxycarbonyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-[4-(3-methylbutoxycarbonyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid (CID 1268917) is 2-[4-(3-methylbutoxycarbonyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[4-(3-methylbutoxycarbonyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-[4-(3-methylbutoxycarbonyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid is CC(C)CCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1.
What is the InChIKey of 2-[4-(3-methylbutoxycarbonyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is WYGORBHDYPSVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO6/c1-12(2)9-10-28-21(27)13-3-6-15(7-4-13)22-18(23)16-8-5-14(20(25)26)11-17(16)19(22)24/h3-8,11-12H,9-10H2,1-2H3,(H,25,26).
What are the key properties of 2-[4-(3-methylbutoxycarbonyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
2-[4-(3-methylbutoxycarbonyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 381.38 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methylbutoxycarbonyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 1268917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).