2-hydroxybutyl 2-[3,4-bis(prop-2-ynoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate

C25H21NO7 — CID 170224794

IUPAC2-hydroxybutyl 2-[3,4-bis(prop-2-ynoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate
SMILESC#CCOc1ccc(N2C(=O)c3ccc(C(=O)OCC(O)CC)cc3C2=O)cc1OCC#C
InChIInChI=1S/C25H21NO7/c1-4-11-31-21-10-8-17(14-22(21)32-12-5-2)26-23(28)19-9-7-16(13-20(19)24(26)29)25(30)33-15-18(27)6-3/h1-2,7-10,13-14,18,27H,6,11-12,15H2,3H3
InChIKeyZKBXWZYGOMROIS-UHFFFAOYSA-N
MW447.44 g/mol
LogP2.44
Rot. Bonds9

About 2-hydroxybutyl 2-[3,4-bis(prop-2-ynoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate

2-hydroxybutyl 2-[3,4-bis(prop-2-ynoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 170224794) has the molecular formula C25H21NO7 and a molecular weight of 447.44 g/mol. Its IUPAC name is 2-hydroxybutyl 2-[3,4-bis(prop-2-ynoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name2-hydroxybutyl 2-[3,4-bis(prop-2-ynoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate
PubChem CID170224794
Molecular FormulaC25H21NO7
Molecular Weight447.44 g/mol
Exact Mass447.13
IUPAC Name2-hydroxybutyl 2-[3,4-bis(prop-2-ynoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate
SMILESC#CCOc1ccc(N2C(=O)c3ccc(C(=O)OCC(O)CC)cc3C2=O)cc1OCC#C
InChIInChI=1S/C25H21NO7/c1-4-11-31-21-10-8-17(14-22(21)32-12-5-2)26-23(28)19-9-7-16(13-20(19)24(26)29)25(30)33-15-18(27)6-3/h1-2,7-10,13-14,18,27H,6,11-12,15H2,3H3
InChIKeyZKBXWZYGOMROIS-UHFFFAOYSA-N
XLogP2.44
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[3,4-bis(prop-2-ynoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of 2-hydroxybutyl 2-[3,4-bis(prop-2-ynoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate (CID 170224794) is 2-hydroxybutyl 2-[3,4-bis(prop-2-ynoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for 2-hydroxybutyl 2-[3,4-bis(prop-2-ynoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for 2-hydroxybutyl 2-[3,4-bis(prop-2-ynoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate is C#CCOc1ccc(N2C(=O)c3ccc(C(=O)OCC(O)CC)cc3C2=O)cc1OCC#C.
What is the InChIKey of 2-hydroxybutyl 2-[3,4-bis(prop-2-ynoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is ZKBXWZYGOMROIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO7/c1-4-11-31-21-10-8-17(14-22(21)32-12-5-2)26-23(28)19-9-7-16(13-20(19)24(26)29)25(30)33-15-18(27)6-3/h1-2,7-10,13-14,18,27H,6,11-12,15H2,3H3.
What are the key properties of 2-hydroxybutyl 2-[3,4-bis(prop-2-ynoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate?
2-hydroxybutyl 2-[3,4-bis(prop-2-ynoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 447.44 g/mol, XLogP of 2.44, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybutyl 2-[3,4-bis(prop-2-ynoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 170224794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).