(4-methoxyphenyl) 4-(1,3-dioxoisoindol-2-yl)butanoate

C19H17NO5 — CID 891156

IUPAC(4-methoxyphenyl) 4-(1,3-dioxoisoindol-2-yl)butanoate
SMILESCOc1ccc(OC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C19H17NO5/c1-24-13-8-10-14(11-9-13)25-17(21)7-4-12-20-18(22)15-5-2-3-6-16(15)19(20)23/h2-3,5-6,8-11H,4,7,12H2,1H3
InChIKeyLZZMTRDFYVBWGT-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.68
Rot. Bonds6

About (4-methoxyphenyl) 4-(1,3-dioxoisoindol-2-yl)butanoate

(4-methoxyphenyl) 4-(1,3-dioxoisoindol-2-yl)butanoate (PubChem CID 891156) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is (4-methoxyphenyl) 4-(1,3-dioxoisoindol-2-yl)butanoate.

Molecular Properties

Compound Name(4-methoxyphenyl) 4-(1,3-dioxoisoindol-2-yl)butanoate
PubChem CID891156
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Name(4-methoxyphenyl) 4-(1,3-dioxoisoindol-2-yl)butanoate
SMILESCOc1ccc(OC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C19H17NO5/c1-24-13-8-10-14(11-9-13)25-17(21)7-4-12-20-18(22)15-5-2-3-6-16(15)19(20)23/h2-3,5-6,8-11H,4,7,12H2,1H3
InChIKeyLZZMTRDFYVBWGT-UHFFFAOYSA-N
XLogP2.68
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.68
H-Bond Donors ≤ 50
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-methoxyphenyl) 4-(1,3-dioxoisoindol-2-yl)butanoate?
The IUPAC name of (4-methoxyphenyl) 4-(1,3-dioxoisoindol-2-yl)butanoate (CID 891156) is (4-methoxyphenyl) 4-(1,3-dioxoisoindol-2-yl)butanoate.
What is the SMILES notation for (4-methoxyphenyl) 4-(1,3-dioxoisoindol-2-yl)butanoate?
The canonical SMILES for (4-methoxyphenyl) 4-(1,3-dioxoisoindol-2-yl)butanoate is COc1ccc(OC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of (4-methoxyphenyl) 4-(1,3-dioxoisoindol-2-yl)butanoate?
The InChIKey is LZZMTRDFYVBWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5/c1-24-13-8-10-14(11-9-13)25-17(21)7-4-12-20-18(22)15-5-2-3-6-16(15)19(20)23/h2-3,5-6,8-11H,4,7,12H2,1H3.
What are the key properties of (4-methoxyphenyl) 4-(1,3-dioxoisoindol-2-yl)butanoate?
(4-methoxyphenyl) 4-(1,3-dioxoisoindol-2-yl)butanoate has a molecular weight of 339.35 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 4-(1,3-dioxoisoindol-2-yl)butanoate is sourced from PubChem (CID 891156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).