2-(7-methoxy-4-oxochromen-3-yl)isoindole-1,3-dione

C18H11NO5 — CID 960575

IUPAC2-(7-methoxy-4-oxochromen-3-yl)isoindole-1,3-dione
SMILESCOc1ccc2c(=O)c(N3C(=O)c4ccccc4C3=O)coc2c1
InChIInChI=1S/C18H11NO5/c1-23-10-6-7-13-15(8-10)24-9-14(16(13)20)19-17(21)11-4-2-3-5-12(11)18(19)22/h2-9H,1H3
InChIKeyLUUGPHKNLVJNNQ-UHFFFAOYSA-N
MW321.29 g/mol
LogP2.60
Rot. Bonds2

About 2-(7-methoxy-4-oxochromen-3-yl)isoindole-1,3-dione

2-(7-methoxy-4-oxochromen-3-yl)isoindole-1,3-dione (PubChem CID 960575) has the molecular formula C18H11NO5 and a molecular weight of 321.29 g/mol. Its IUPAC name is 2-(7-methoxy-4-oxochromen-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(7-methoxy-4-oxochromen-3-yl)isoindole-1,3-dione
PubChem CID960575
Molecular FormulaC18H11NO5
Molecular Weight321.29 g/mol
Exact Mass321.06
IUPAC Name2-(7-methoxy-4-oxochromen-3-yl)isoindole-1,3-dione
SMILESCOc1ccc2c(=O)c(N3C(=O)c4ccccc4C3=O)coc2c1
InChIInChI=1S/C18H11NO5/c1-23-10-6-7-13-15(8-10)24-9-14(16(13)20)19-17(21)11-4-2-3-5-12(11)18(19)22/h2-9H,1H3
InChIKeyLUUGPHKNLVJNNQ-UHFFFAOYSA-N
XLogP2.60
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 52.60
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 2-(7-methoxy-4-oxochromen-3-yl)isoindole-1,3-dione?
The IUPAC name of 2-(7-methoxy-4-oxochromen-3-yl)isoindole-1,3-dione (CID 960575) is 2-(7-methoxy-4-oxochromen-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(7-methoxy-4-oxochromen-3-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(7-methoxy-4-oxochromen-3-yl)isoindole-1,3-dione is COc1ccc2c(=O)c(N3C(=O)c4ccccc4C3=O)coc2c1.
What is the InChIKey of 2-(7-methoxy-4-oxochromen-3-yl)isoindole-1,3-dione?
The InChIKey is LUUGPHKNLVJNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11NO5/c1-23-10-6-7-13-15(8-10)24-9-14(16(13)20)19-17(21)11-4-2-3-5-12(11)18(19)22/h2-9H,1H3.
What are the key properties of 2-(7-methoxy-4-oxochromen-3-yl)isoindole-1,3-dione?
2-(7-methoxy-4-oxochromen-3-yl)isoindole-1,3-dione has a molecular weight of 321.29 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methoxy-4-oxochromen-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 960575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).