2-(2-methyl-4-oxo-7-propoxychromen-3-yl)isoindole-1,3-dione

C21H17NO5 — CID 2208919

IUPAC2-(2-methyl-4-oxo-7-propoxychromen-3-yl)isoindole-1,3-dione
SMILESCCCOc1ccc2c(=O)c(N3C(=O)c4ccccc4C3=O)c(C)oc2c1
InChIInChI=1S/C21H17NO5/c1-3-10-26-13-8-9-16-17(11-13)27-12(2)18(19(16)23)22-20(24)14-6-4-5-7-15(14)21(22)25/h4-9,11H,3,10H2,1-2H3
InChIKeyHEKQPZAECPXZPF-UHFFFAOYSA-N
MW363.37 g/mol
LogP3.69
Rot. Bonds4

About 2-(2-methyl-4-oxo-7-propoxychromen-3-yl)isoindole-1,3-dione

2-(2-methyl-4-oxo-7-propoxychromen-3-yl)isoindole-1,3-dione (PubChem CID 2208919) has the molecular formula C21H17NO5 and a molecular weight of 363.37 g/mol. Its IUPAC name is 2-(2-methyl-4-oxo-7-propoxychromen-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-methyl-4-oxo-7-propoxychromen-3-yl)isoindole-1,3-dione
PubChem CID2208919
Molecular FormulaC21H17NO5
Molecular Weight363.37 g/mol
Exact Mass363.11
IUPAC Name2-(2-methyl-4-oxo-7-propoxychromen-3-yl)isoindole-1,3-dione
SMILESCCCOc1ccc2c(=O)c(N3C(=O)c4ccccc4C3=O)c(C)oc2c1
InChIInChI=1S/C21H17NO5/c1-3-10-26-13-8-9-16-17(11-13)27-12(2)18(19(16)23)22-20(24)14-6-4-5-7-15(14)21(22)25/h4-9,11H,3,10H2,1-2H3
InChIKeyHEKQPZAECPXZPF-UHFFFAOYSA-N
XLogP3.69
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 53.69
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-(2-methyl-4-oxo-7-propoxychromen-3-yl)isoindole-1,3-dione?
The IUPAC name of 2-(2-methyl-4-oxo-7-propoxychromen-3-yl)isoindole-1,3-dione (CID 2208919) is 2-(2-methyl-4-oxo-7-propoxychromen-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(2-methyl-4-oxo-7-propoxychromen-3-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(2-methyl-4-oxo-7-propoxychromen-3-yl)isoindole-1,3-dione is CCCOc1ccc2c(=O)c(N3C(=O)c4ccccc4C3=O)c(C)oc2c1.
What is the InChIKey of 2-(2-methyl-4-oxo-7-propoxychromen-3-yl)isoindole-1,3-dione?
The InChIKey is HEKQPZAECPXZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO5/c1-3-10-26-13-8-9-16-17(11-13)27-12(2)18(19(16)23)22-20(24)14-6-4-5-7-15(14)21(22)25/h4-9,11H,3,10H2,1-2H3.
What are the key properties of 2-(2-methyl-4-oxo-7-propoxychromen-3-yl)isoindole-1,3-dione?
2-(2-methyl-4-oxo-7-propoxychromen-3-yl)isoindole-1,3-dione has a molecular weight of 363.37 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-4-oxo-7-propoxychromen-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 2208919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).