(4-hydroxyphenyl) 2-methyl-1,3-dioxoisoindole-5-carboxylate

C16H11NO5 — CID 58003174

IUPAC(4-hydroxyphenyl) 2-methyl-1,3-dioxoisoindole-5-carboxylate
SMILESCN1C(=O)c2ccc(C(=O)Oc3ccc(O)cc3)cc2C1=O
InChIInChI=1S/C16H11NO5/c1-17-14(19)12-7-2-9(8-13(12)15(17)20)16(21)22-11-5-3-10(18)4-6-11/h2-8,18H,1H3
InChIKeyHMXXLQRNSQMZBS-UHFFFAOYSA-N
MW297.27 g/mol
LogP1.84
Rot. Bonds2

About (4-hydroxyphenyl) 2-methyl-1,3-dioxoisoindole-5-carboxylate

(4-hydroxyphenyl) 2-methyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 58003174) has the molecular formula C16H11NO5 and a molecular weight of 297.27 g/mol. Its IUPAC name is (4-hydroxyphenyl) 2-methyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name(4-hydroxyphenyl) 2-methyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID58003174
Molecular FormulaC16H11NO5
Molecular Weight297.27 g/mol
Exact Mass297.06
IUPAC Name(4-hydroxyphenyl) 2-methyl-1,3-dioxoisoindole-5-carboxylate
SMILESCN1C(=O)c2ccc(C(=O)Oc3ccc(O)cc3)cc2C1=O
InChIInChI=1S/C16H11NO5/c1-17-14(19)12-7-2-9(8-13(12)15(17)20)16(21)22-11-5-3-10(18)4-6-11/h2-8,18H,1H3
InChIKeyHMXXLQRNSQMZBS-UHFFFAOYSA-N
XLogP1.84
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-hydroxyphenyl) 2-methyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of (4-hydroxyphenyl) 2-methyl-1,3-dioxoisoindole-5-carboxylate (CID 58003174) is (4-hydroxyphenyl) 2-methyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for (4-hydroxyphenyl) 2-methyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for (4-hydroxyphenyl) 2-methyl-1,3-dioxoisoindole-5-carboxylate is CN1C(=O)c2ccc(C(=O)Oc3ccc(O)cc3)cc2C1=O.
What is the InChIKey of (4-hydroxyphenyl) 2-methyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is HMXXLQRNSQMZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO5/c1-17-14(19)12-7-2-9(8-13(12)15(17)20)16(21)22-11-5-3-10(18)4-6-11/h2-8,18H,1H3.
What are the key properties of (4-hydroxyphenyl) 2-methyl-1,3-dioxoisoindole-5-carboxylate?
(4-hydroxyphenyl) 2-methyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 297.27 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxyphenyl) 2-methyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 58003174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).