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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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).