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

C18H11NO5 — CID 54676492

IUPAC2-[(4-hydroxy-2-oxochromen-3-yl)methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1c(O)c2ccccc2oc1=O
InChIInChI=1S/C18H11NO5/c20-15-12-7-3-4-8-14(12)24-18(23)13(15)9-19-16(21)10-5-1-2-6-11(10)17(19)22/h1-8,20H,9H2
InChIKeyMXRNFYRLVLHTAV-UHFFFAOYSA-N
MW321.29 g/mol
LogP2.29
Rot. Bonds2

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

2-[(4-hydroxy-2-oxochromen-3-yl)methyl]isoindole-1,3-dione (PubChem CID 54676492) has the molecular formula C18H11NO5 and a molecular weight of 321.29 g/mol. Its IUPAC name is 2-[(4-hydroxy-2-oxochromen-3-yl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(4-hydroxy-2-oxochromen-3-yl)methyl]isoindole-1,3-dione
PubChem CID54676492
Molecular FormulaC18H11NO5
Molecular Weight321.29 g/mol
Exact Mass321.06
IUPAC Name2-[(4-hydroxy-2-oxochromen-3-yl)methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1c(O)c2ccccc2oc1=O
InChIInChI=1S/C18H11NO5/c20-15-12-7-3-4-8-14(12)24-18(23)13(15)9-19-16(21)10-5-1-2-6-11(10)17(19)22/h1-8,20H,9H2
InChIKeyMXRNFYRLVLHTAV-UHFFFAOYSA-N
XLogP2.29
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 52.29
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

4-hydroxy-3-[3-(4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]chromen-2-one
CID 54677997
4-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]chromen-2-one
CID 54721006
4-hydroxy-3-prop-2-enylchromen-2-one
CID 54710499
4-hydroxy-3-[(4-methylphenyl)methyl]chromen-2-one
CID 76852674
3-benzyl-4-hydroxychromen-2-one;ethane
CID 91487265
4-hydroxy-3-[[3-[(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]methyl]chromen-2-one
CID 54706563
4-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one
CID 54706607
2-[(1,3-dioxoisoindol-2-yl)methyl]-1-benzofuran-3-carboxylic acid
CID 130715179
4-hydroxy-3-sulfanylchromen-2-one
CID 54676635
acetic acid;3-benzyl-4-hydroxychromen-2-one;methane
CID 160553428
4-hydroxy-3-[3-(4-hydroxy-2-oxochromen-3-yl)-2-thiophen-2-ylpropyl]chromen-2-one
CID 121000083
4-hydroxy-3-methylchromen-2-one
CID 54687016

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-2-oxochromen-3-yl)methyl]isoindole-1,3-dione?
The IUPAC name of 2-[(4-hydroxy-2-oxochromen-3-yl)methyl]isoindole-1,3-dione (CID 54676492) is 2-[(4-hydroxy-2-oxochromen-3-yl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(4-hydroxy-2-oxochromen-3-yl)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(4-hydroxy-2-oxochromen-3-yl)methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1c(O)c2ccccc2oc1=O.
What is the InChIKey of 2-[(4-hydroxy-2-oxochromen-3-yl)methyl]isoindole-1,3-dione?
The InChIKey is MXRNFYRLVLHTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11NO5/c20-15-12-7-3-4-8-14(12)24-18(23)13(15)9-19-16(21)10-5-1-2-6-11(10)17(19)22/h1-8,20H,9H2.
What are the key properties of 2-[(4-hydroxy-2-oxochromen-3-yl)methyl]isoindole-1,3-dione?
2-[(4-hydroxy-2-oxochromen-3-yl)methyl]isoindole-1,3-dione has a molecular weight of 321.29 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-2-oxochromen-3-yl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 54676492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).