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

C16H11NO5 — CID 742613

IUPAC(1,3-dioxoisoindol-2-yl) 4-methoxybenzoate
SMILESCOc1ccc(C(=O)ON2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C16H11NO5/c1-21-11-8-6-10(7-9-11)16(20)22-17-14(18)12-4-2-3-5-13(12)15(17)19/h2-9H,1H3
InChIKeyKMPLBEXVNNKFOV-UHFFFAOYSA-N
MW297.27 g/mol
LogP2.06
Rot. Bonds3

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

(1,3-dioxoisoindol-2-yl) 4-methoxybenzoate (PubChem CID 742613) has the molecular formula C16H11NO5 and a molecular weight of 297.27 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl) 4-methoxybenzoate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl) 4-methoxybenzoate
PubChem CID742613
Molecular FormulaC16H11NO5
Molecular Weight297.27 g/mol
Exact Mass297.06
IUPAC Name(1,3-dioxoisoindol-2-yl) 4-methoxybenzoate
SMILESCOc1ccc(C(=O)ON2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C16H11NO5/c1-21-11-8-6-10(7-9-11)16(20)22-17-14(18)12-4-2-3-5-13(12)15(17)19/h2-9H,1H3
InChIKeyKMPLBEXVNNKFOV-UHFFFAOYSA-N
XLogP2.06
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 52.06
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) 4-methoxybenzoate?
The IUPAC name of (1,3-dioxoisoindol-2-yl) 4-methoxybenzoate (CID 742613) is (1,3-dioxoisoindol-2-yl) 4-methoxybenzoate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl) 4-methoxybenzoate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl) 4-methoxybenzoate is COc1ccc(C(=O)ON2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of (1,3-dioxoisoindol-2-yl) 4-methoxybenzoate?
The InChIKey is KMPLBEXVNNKFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO5/c1-21-11-8-6-10(7-9-11)16(20)22-17-14(18)12-4-2-3-5-13(12)15(17)19/h2-9H,1H3.
What are the key properties of (1,3-dioxoisoindol-2-yl) 4-methoxybenzoate?
(1,3-dioxoisoindol-2-yl) 4-methoxybenzoate has a molecular weight of 297.27 g/mol, XLogP of 2.06, 3 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) 4-methoxybenzoate is sourced from PubChem (CID 742613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).