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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Related Compounds

1,3-Dihydroisoindol-2-yl-(2-hydroxy-4-methoxy-5-propan-2-yl-phenyl)methanone
CID 11955555
(2,4-Dihydroxy-5-propan-2-ylphenyl)-[5-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]methanone
CID 11955596
4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl 6-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)hexanoate
CID 1554692
5-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]-2-methoxybenzoic acid
CID 2451164
2-acetyl-4-methylphenyl (1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetate
CID 733522
6-[[butyl(ethyl)amino]methyl]-7-hydroxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 5543668
2-[2-(2,4-Dimethoxyphenyl)-2-oxoethyl]isoindole-1,3-dione
CID 7960043
7-hydroxy-3-(4-methoxyphenyl)-4-methyl-8-(pyrrolidin-1-ylmethyl)-2H-chromen-2-one
CID 7205010
2-(1,3-dioxoisoindol-2-yl)ethyl 2-[(2R)-6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl carbonate
CID 137649746
3-[N-Propyl-N-(3-phthalimidopropyl)amino]-5-methoxychroman
CID 10070029
3-[N-Propyl-N-(4-phthalimidobutyl)amino]-5-methoxychroman
CID 10251673
4-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-3,5-dimethoxybenzoic acid
CID 53390432

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).