2-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]isoindole-1,3-dione

C19H13NO5 — CID 18421403

IUPAC2-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]isoindole-1,3-dione
SMILESCc1c(O)ccc2c(CN3C(=O)c4ccccc4C3=O)cc(=O)oc12
InChIInChI=1S/C19H13NO5/c1-10-15(21)7-6-12-11(8-16(22)25-17(10)12)9-20-18(23)13-4-2-3-5-14(13)19(20)24/h2-8,21H,9H2,1H3
InChIKeyKGSWBWADZRAKNA-UHFFFAOYSA-N
MW335.32 g/mol
LogP2.60
Rot. Bonds2

About 2-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]isoindole-1,3-dione

2-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]isoindole-1,3-dione (PubChem CID 18421403) has the molecular formula C19H13NO5 and a molecular weight of 335.32 g/mol. Its IUPAC name is 2-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]isoindole-1,3-dione
PubChem CID18421403
Molecular FormulaC19H13NO5
Molecular Weight335.32 g/mol
Exact Mass335.08
IUPAC Name2-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]isoindole-1,3-dione
SMILESCc1c(O)ccc2c(CN3C(=O)c4ccccc4C3=O)cc(=O)oc12
InChIInChI=1S/C19H13NO5/c1-10-15(21)7-6-12-11(8-16(22)25-17(10)12)9-20-18(23)13-4-2-3-5-14(13)19(20)24/h2-8,21H,9H2,1H3
InChIKeyKGSWBWADZRAKNA-UHFFFAOYSA-N
XLogP2.60
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]isoindole-1,3-dione?
The IUPAC name of 2-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]isoindole-1,3-dione (CID 18421403) is 2-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]isoindole-1,3-dione is Cc1c(O)ccc2c(CN3C(=O)c4ccccc4C3=O)cc(=O)oc12.
What is the InChIKey of 2-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]isoindole-1,3-dione?
The InChIKey is KGSWBWADZRAKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO5/c1-10-15(21)7-6-12-11(8-16(22)25-17(10)12)9-20-18(23)13-4-2-3-5-14(13)19(20)24/h2-8,21H,9H2,1H3.
What are the key properties of 2-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]isoindole-1,3-dione?
2-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]isoindole-1,3-dione has a molecular weight of 335.32 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 18421403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).