(4-hydroxyphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate

C17H13NO5 — CID 23906269

IUPAC(4-hydroxyphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)Oc1ccc(O)cc1
InChIInChI=1S/C17H13NO5/c19-11-5-7-12(8-6-11)23-15(20)9-10-18-16(21)13-3-1-2-4-14(13)17(18)22/h1-8,19H,9-10H2
InChIKeyOLGGFRXNKAKRRI-UHFFFAOYSA-N
MW311.29 g/mol
LogP1.98
Rot. Bonds4

About (4-hydroxyphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate

(4-hydroxyphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 23906269) has the molecular formula C17H13NO5 and a molecular weight of 311.29 g/mol. Its IUPAC name is (4-hydroxyphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name(4-hydroxyphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID23906269
Molecular FormulaC17H13NO5
Molecular Weight311.29 g/mol
Exact Mass311.08
IUPAC Name(4-hydroxyphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)Oc1ccc(O)cc1
InChIInChI=1S/C17H13NO5/c19-11-5-7-12(8-6-11)23-15(20)9-10-18-16(21)13-3-1-2-4-14(13)17(18)22/h1-8,19H,9-10H2
InChIKeyOLGGFRXNKAKRRI-UHFFFAOYSA-N
XLogP1.98
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 51.98
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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Related Compounds

(4-chlorophenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 2133038
[4-(4-methylphenyl)phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 1184334
(4-bromophenyl) 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 1303817
[4-(1,3-benzothiazol-2-yl)phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 39964683
5,6,7,8-tetrahydronaphthalen-2-yl 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 110493689
[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 39112793
(3-propan-2-ylphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 8908855
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 18205232
(2,6-dichlorophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 3379267
(4-hydroxyphenyl) 3-(2,5-dihydroxypyrrol-1-yl)propanoate
CID 57045611
(4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7901050
(2-cyanophenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 2409384

Frequently Asked Questions

What is the IUPAC name of (4-hydroxyphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of (4-hydroxyphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate (CID 23906269) is (4-hydroxyphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for (4-hydroxyphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for (4-hydroxyphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate is O=C(CCN1C(=O)c2ccccc2C1=O)Oc1ccc(O)cc1.
What is the InChIKey of (4-hydroxyphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is OLGGFRXNKAKRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO5/c19-11-5-7-12(8-6-11)23-15(20)9-10-18-16(21)13-3-1-2-4-14(13)17(18)22/h1-8,19H,9-10H2.
What are the key properties of (4-hydroxyphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate?
(4-hydroxyphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 311.29 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxyphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 23906269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).