3-(1,3-dioxoisoindol-2-yl)propyl 4-hydroxybenzoate

C18H15NO5 — CID 31980780

IUPAC3-(1,3-dioxoisoindol-2-yl)propyl 4-hydroxybenzoate
SMILESO=C(OCCCN1C(=O)c2ccccc2C1=O)c1ccc(O)cc1
InChIInChI=1S/C18H15NO5/c20-13-8-6-12(7-9-13)18(23)24-11-3-10-19-16(21)14-4-1-2-5-15(14)17(19)22/h1-2,4-9,20H,3,10-11H2
InChIKeyJOSKFABUVPTTPY-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.24
Rot. Bonds5

About 3-(1,3-dioxoisoindol-2-yl)propyl 4-hydroxybenzoate

3-(1,3-dioxoisoindol-2-yl)propyl 4-hydroxybenzoate (PubChem CID 31980780) has the molecular formula C18H15NO5 and a molecular weight of 325.32 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)propyl 4-hydroxybenzoate.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)propyl 4-hydroxybenzoate
PubChem CID31980780
Molecular FormulaC18H15NO5
Molecular Weight325.32 g/mol
Exact Mass325.10
IUPAC Name3-(1,3-dioxoisoindol-2-yl)propyl 4-hydroxybenzoate
SMILESO=C(OCCCN1C(=O)c2ccccc2C1=O)c1ccc(O)cc1
InChIInChI=1S/C18H15NO5/c20-13-8-6-12(7-9-13)18(23)24-11-3-10-19-16(21)14-4-1-2-5-15(14)17(19)22/h1-2,4-9,20H,3,10-11H2
InChIKeyJOSKFABUVPTTPY-UHFFFAOYSA-N
XLogP2.24
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-dioxoisoindol-2-yl)propyl 4-fluorobenzoate
CID 31981087
3-(1,3-dioxoisoindol-2-yl)propyl 4-nitrobenzoate
CID 31981429
4-(1,3-dioxoisoindol-2-yl)butyl 4-(methylsulfamoyl)benzoate
CID 36707218
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 2598527
4-(1,3-dioxoisoindol-2-yl)butyl 6-methylpyridine-3-carboxylate
CID 18170136
4-(1,3-dioxoisoindol-2-yl)butyl 1-methylpyrazole-4-carboxylate
CID 16575759
4-(1,3-dioxoisoindol-2-yl)butyl 1-benzylpyrazole-4-carboxylate
CID 16575863
6-(4-hydroxybenzoyl)oxyhexyl 4-hydroxybenzoate
CID 19881496
10-(4-hydroxybenzoyl)oxydecyl 4-hydroxybenzoate
CID 3896266
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(difluoromethoxy)benzoate
CID 2629528
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-(1,3-dioxoisoindol-2-yl)ethyl 4-propoxybenzoate
CID 7211840

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propyl 4-hydroxybenzoate?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propyl 4-hydroxybenzoate (CID 31980780) is 3-(1,3-dioxoisoindol-2-yl)propyl 4-hydroxybenzoate.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)propyl 4-hydroxybenzoate?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)propyl 4-hydroxybenzoate is O=C(OCCCN1C(=O)c2ccccc2C1=O)c1ccc(O)cc1.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)propyl 4-hydroxybenzoate?
The InChIKey is JOSKFABUVPTTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO5/c20-13-8-6-12(7-9-13)18(23)24-11-3-10-19-16(21)14-4-1-2-5-15(14)17(19)22/h1-2,4-9,20H,3,10-11H2.
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)propyl 4-hydroxybenzoate?
3-(1,3-dioxoisoindol-2-yl)propyl 4-hydroxybenzoate has a molecular weight of 325.32 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)propyl 4-hydroxybenzoate is sourced from PubChem (CID 31980780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).