(1,3-dioxoisoindol-2-yl)methyl 4-methoxybenzoate

C17H13NO5 — CID 892857

IUPAC(1,3-dioxoisoindol-2-yl)methyl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C17H13NO5/c1-22-12-8-6-11(7-9-12)17(21)23-10-18-15(19)13-4-2-3-5-14(13)16(18)20/h2-9H,10H2,1H3
InChIKeyVYFUSUHENWSVAH-UHFFFAOYSA-N
MW311.29 g/mol
LogP2.11
Rot. Bonds4

About (1,3-dioxoisoindol-2-yl)methyl 4-methoxybenzoate

(1,3-dioxoisoindol-2-yl)methyl 4-methoxybenzoate (PubChem CID 892857) has the molecular formula C17H13NO5 and a molecular weight of 311.29 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl 4-methoxybenzoate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl 4-methoxybenzoate
PubChem CID892857
Molecular FormulaC17H13NO5
Molecular Weight311.29 g/mol
Exact Mass311.08
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C17H13NO5/c1-22-12-8-6-11(7-9-12)17(21)23-10-18-15(19)13-4-2-3-5-14(13)16(18)20/h2-9H,10H2,1H3
InChIKeyVYFUSUHENWSVAH-UHFFFAOYSA-N
XLogP2.11
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 4-methoxybenzoate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 4-methoxybenzoate (CID 892857) is (1,3-dioxoisoindol-2-yl)methyl 4-methoxybenzoate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl 4-methoxybenzoate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl 4-methoxybenzoate is COc1ccc(C(=O)OCN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl 4-methoxybenzoate?
The InChIKey is VYFUSUHENWSVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO5/c1-22-12-8-6-11(7-9-12)17(21)23-10-18-15(19)13-4-2-3-5-14(13)16(18)20/h2-9H,10H2,1H3.
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl 4-methoxybenzoate?
(1,3-dioxoisoindol-2-yl)methyl 4-methoxybenzoate has a molecular weight of 311.29 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl)methyl 4-methoxybenzoate is sourced from PubChem (CID 892857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).