2-hydroxybutyl 2-(2-methyl-3-prop-2-ynoxyphenyl)-1,3-dioxoisoindole-5-carboxylate

C23H21NO6 — CID 170224774

IUPAC2-hydroxybutyl 2-(2-methyl-3-prop-2-ynoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESC#CCOc1cccc(N2C(=O)c3ccc(C(=O)OCC(O)CC)cc3C2=O)c1C
InChIInChI=1S/C23H21NO6/c1-4-11-29-20-8-6-7-19(14(20)3)24-21(26)17-10-9-15(12-18(17)22(24)27)23(28)30-13-16(25)5-2/h1,6-10,12,16,25H,5,11,13H2,2-3H3
InChIKeyUMGCHAUIYDHDGS-UHFFFAOYSA-N
MW407.42 g/mol
LogP2.74
Rot. Bonds7

About 2-hydroxybutyl 2-(2-methyl-3-prop-2-ynoxyphenyl)-1,3-dioxoisoindole-5-carboxylate

2-hydroxybutyl 2-(2-methyl-3-prop-2-ynoxyphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 170224774) has the molecular formula C23H21NO6 and a molecular weight of 407.42 g/mol. Its IUPAC name is 2-hydroxybutyl 2-(2-methyl-3-prop-2-ynoxyphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name2-hydroxybutyl 2-(2-methyl-3-prop-2-ynoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID170224774
Molecular FormulaC23H21NO6
Molecular Weight407.42 g/mol
Exact Mass407.14
IUPAC Name2-hydroxybutyl 2-(2-methyl-3-prop-2-ynoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESC#CCOc1cccc(N2C(=O)c3ccc(C(=O)OCC(O)CC)cc3C2=O)c1C
InChIInChI=1S/C23H21NO6/c1-4-11-29-20-8-6-7-19(14(20)3)24-21(26)17-10-9-15(12-18(17)22(24)27)23(28)30-13-16(25)5-2/h1,6-10,12,16,25H,5,11,13H2,2-3H3
InChIKeyUMGCHAUIYDHDGS-UHFFFAOYSA-N
XLogP2.74
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxybutyl 2-[3,4-bis(prop-2-ynoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 170224794
2-hydroxybutyl 2-(6-hydroxynaphthalen-1-yl)-1,3-dioxoisoindole-5-carboxylate
CID 170224683
2-hydroxybutyl 2-(4-hydroxy-3-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 170224640
2-hydroxybutyl 1,3-dioxo-2-(4-prop-2-enoxyphenyl)isoindole-5-carboxylate
CID 170224697
2-hydroxybutyl 2-(3-methoxy-4-prop-2-enoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 170224702
2-hydroxybutyl 2-(3,7-dimethyloct-6-enyl)-1,3-dioxoisoindole-5-carboxylate
CID 159229141
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2593276
phenacyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1035034
2-oxopropyl 2-(2-ethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1218330
2-phenylethyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 26096168
[2-(3-methoxyphenyl)-2-oxoethyl] 2-(2-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1323928
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 8885865

Frequently Asked Questions

What is the IUPAC name of 2-hydroxybutyl 2-(2-methyl-3-prop-2-ynoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of 2-hydroxybutyl 2-(2-methyl-3-prop-2-ynoxyphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 170224774) is 2-hydroxybutyl 2-(2-methyl-3-prop-2-ynoxyphenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for 2-hydroxybutyl 2-(2-methyl-3-prop-2-ynoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for 2-hydroxybutyl 2-(2-methyl-3-prop-2-ynoxyphenyl)-1,3-dioxoisoindole-5-carboxylate is C#CCOc1cccc(N2C(=O)c3ccc(C(=O)OCC(O)CC)cc3C2=O)c1C.
What is the InChIKey of 2-hydroxybutyl 2-(2-methyl-3-prop-2-ynoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is UMGCHAUIYDHDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO6/c1-4-11-29-20-8-6-7-19(14(20)3)24-21(26)17-10-9-15(12-18(17)22(24)27)23(28)30-13-16(25)5-2/h1,6-10,12,16,25H,5,11,13H2,2-3H3.
What are the key properties of 2-hydroxybutyl 2-(2-methyl-3-prop-2-ynoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
2-hydroxybutyl 2-(2-methyl-3-prop-2-ynoxyphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 407.42 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybutyl 2-(2-methyl-3-prop-2-ynoxyphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 170224774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).