2-hydroxybutyl 2-(6-hydroxynaphthalen-1-yl)-1,3-dioxoisoindole-5-carboxylate

C23H19NO6 — CID 170224683

IUPAC2-hydroxybutyl 2-(6-hydroxynaphthalen-1-yl)-1,3-dioxoisoindole-5-carboxylate
SMILESCCC(O)COC(=O)c1ccc2c(c1)C(=O)N(c1cccc3cc(O)ccc13)C2=O
InChIInChI=1S/C23H19NO6/c1-2-15(25)12-30-23(29)14-6-8-18-19(11-14)22(28)24(21(18)27)20-5-3-4-13-10-16(26)7-9-17(13)20/h3-11,15,25-26H,2,12H2,1H3
InChIKeyIOAVKQOOWBUELK-UHFFFAOYSA-N
MW405.41 g/mol
LogP3.27
Rot. Bonds5

About 2-hydroxybutyl 2-(6-hydroxynaphthalen-1-yl)-1,3-dioxoisoindole-5-carboxylate

2-hydroxybutyl 2-(6-hydroxynaphthalen-1-yl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 170224683) has the molecular formula C23H19NO6 and a molecular weight of 405.41 g/mol. Its IUPAC name is 2-hydroxybutyl 2-(6-hydroxynaphthalen-1-yl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name2-hydroxybutyl 2-(6-hydroxynaphthalen-1-yl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID170224683
Molecular FormulaC23H19NO6
Molecular Weight405.41 g/mol
Exact Mass405.12
IUPAC Name2-hydroxybutyl 2-(6-hydroxynaphthalen-1-yl)-1,3-dioxoisoindole-5-carboxylate
SMILESCCC(O)COC(=O)c1ccc2c(c1)C(=O)N(c1cccc3cc(O)ccc13)C2=O
InChIInChI=1S/C23H19NO6/c1-2-15(25)12-30-23(29)14-6-8-18-19(11-14)22(28)24(21(18)27)20-5-3-4-13-10-16(26)7-9-17(13)20/h3-11,15,25-26H,2,12H2,1H3
InChIKeyIOAVKQOOWBUELK-UHFFFAOYSA-N
XLogP3.27
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxybutyl 2-(6-hydroxynaphthalen-1-yl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of 2-hydroxybutyl 2-(6-hydroxynaphthalen-1-yl)-1,3-dioxoisoindole-5-carboxylate (CID 170224683) is 2-hydroxybutyl 2-(6-hydroxynaphthalen-1-yl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for 2-hydroxybutyl 2-(6-hydroxynaphthalen-1-yl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for 2-hydroxybutyl 2-(6-hydroxynaphthalen-1-yl)-1,3-dioxoisoindole-5-carboxylate is CCC(O)COC(=O)c1ccc2c(c1)C(=O)N(c1cccc3cc(O)ccc13)C2=O.
What is the InChIKey of 2-hydroxybutyl 2-(6-hydroxynaphthalen-1-yl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is IOAVKQOOWBUELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO6/c1-2-15(25)12-30-23(29)14-6-8-18-19(11-14)22(28)24(21(18)27)20-5-3-4-13-10-16(26)7-9-17(13)20/h3-11,15,25-26H,2,12H2,1H3.
What are the key properties of 2-hydroxybutyl 2-(6-hydroxynaphthalen-1-yl)-1,3-dioxoisoindole-5-carboxylate?
2-hydroxybutyl 2-(6-hydroxynaphthalen-1-yl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 405.41 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybutyl 2-(6-hydroxynaphthalen-1-yl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 170224683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).