4-benzyl-4-hydroxy-1H-isochromen-3-one

C16H14O3 — CID 11265285

IUPAC4-benzyl-4-hydroxy-1H-isochromen-3-one
SMILESO=C1OCc2ccccc2C1(O)Cc1ccccc1
InChIInChI=1S/C16H14O3/c17-15-16(18,10-12-6-2-1-3-7-12)14-9-5-4-8-13(14)11-19-15/h1-9,18H,10-11H2
InChIKeyURUVGISOCHXMFT-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.17
Rot. Bonds2

About 4-benzyl-4-hydroxy-1H-isochromen-3-one

4-benzyl-4-hydroxy-1H-isochromen-3-one (PubChem CID 11265285) has the molecular formula C16H14O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 4-benzyl-4-hydroxy-1H-isochromen-3-one.

Molecular Properties

Compound Name4-benzyl-4-hydroxy-1H-isochromen-3-one
PubChem CID11265285
Molecular FormulaC16H14O3
Molecular Weight254.29 g/mol
Exact Mass254.09
IUPAC Name4-benzyl-4-hydroxy-1H-isochromen-3-one
SMILESO=C1OCc2ccccc2C1(O)Cc1ccccc1
InChIInChI=1S/C16H14O3/c17-15-16(18,10-12-6-2-1-3-7-12)14-9-5-4-8-13(14)11-19-15/h1-9,18H,10-11H2
InChIKeyURUVGISOCHXMFT-UHFFFAOYSA-N
XLogP2.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-4-hydroxy-1H-isochromen-3-one?
The IUPAC name of 4-benzyl-4-hydroxy-1H-isochromen-3-one (CID 11265285) is 4-benzyl-4-hydroxy-1H-isochromen-3-one.
What is the SMILES notation for 4-benzyl-4-hydroxy-1H-isochromen-3-one?
The canonical SMILES for 4-benzyl-4-hydroxy-1H-isochromen-3-one is O=C1OCc2ccccc2C1(O)Cc1ccccc1.
What is the InChIKey of 4-benzyl-4-hydroxy-1H-isochromen-3-one?
The InChIKey is URUVGISOCHXMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3/c17-15-16(18,10-12-6-2-1-3-7-12)14-9-5-4-8-13(14)11-19-15/h1-9,18H,10-11H2.
What are the key properties of 4-benzyl-4-hydroxy-1H-isochromen-3-one?
4-benzyl-4-hydroxy-1H-isochromen-3-one has a molecular weight of 254.29 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-4-hydroxy-1H-isochromen-3-one is sourced from PubChem (CID 11265285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).