4-hydroxy-3-(3-oxo-1-phenylbutyl)isochromen-1-one

C19H16O4 — CID 76852275

IUPAC4-hydroxy-3-(3-oxo-1-phenylbutyl)isochromen-1-one
SMILESCC(=O)CC(c1ccccc1)c1oc(=O)c2ccccc2c1O
InChIInChI=1S/C19H16O4/c1-12(20)11-16(13-7-3-2-4-8-13)18-17(21)14-9-5-6-10-15(14)19(22)23-18/h2-10,16,21H,11H2,1H3
InChIKeyYIKZJLQVBQSZGL-UHFFFAOYSA-N
MW308.33 g/mol
LogP3.61
Rot. Bonds4

About 4-hydroxy-3-(3-oxo-1-phenylbutyl)isochromen-1-one

4-hydroxy-3-(3-oxo-1-phenylbutyl)isochromen-1-one (PubChem CID 76852275) has the molecular formula C19H16O4 and a molecular weight of 308.33 g/mol. Its IUPAC name is 4-hydroxy-3-(3-oxo-1-phenylbutyl)isochromen-1-one.

Molecular Properties

Compound Name4-hydroxy-3-(3-oxo-1-phenylbutyl)isochromen-1-one
PubChem CID76852275
Molecular FormulaC19H16O4
Molecular Weight308.33 g/mol
Exact Mass308.10
IUPAC Name4-hydroxy-3-(3-oxo-1-phenylbutyl)isochromen-1-one
SMILESCC(=O)CC(c1ccccc1)c1oc(=O)c2ccccc2c1O
InChIInChI=1S/C19H16O4/c1-12(20)11-16(13-7-3-2-4-8-13)18-17(21)14-9-5-6-10-15(14)19(22)23-18/h2-10,16,21H,11H2,1H3
InChIKeyYIKZJLQVBQSZGL-UHFFFAOYSA-N
XLogP3.61
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(3-oxo-1-phenylbutyl)isochromen-1-one?
The IUPAC name of 4-hydroxy-3-(3-oxo-1-phenylbutyl)isochromen-1-one (CID 76852275) is 4-hydroxy-3-(3-oxo-1-phenylbutyl)isochromen-1-one.
What is the SMILES notation for 4-hydroxy-3-(3-oxo-1-phenylbutyl)isochromen-1-one?
The canonical SMILES for 4-hydroxy-3-(3-oxo-1-phenylbutyl)isochromen-1-one is CC(=O)CC(c1ccccc1)c1oc(=O)c2ccccc2c1O.
What is the InChIKey of 4-hydroxy-3-(3-oxo-1-phenylbutyl)isochromen-1-one?
The InChIKey is YIKZJLQVBQSZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O4/c1-12(20)11-16(13-7-3-2-4-8-13)18-17(21)14-9-5-6-10-15(14)19(22)23-18/h2-10,16,21H,11H2,1H3.
What are the key properties of 4-hydroxy-3-(3-oxo-1-phenylbutyl)isochromen-1-one?
4-hydroxy-3-(3-oxo-1-phenylbutyl)isochromen-1-one has a molecular weight of 308.33 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(3-oxo-1-phenylbutyl)isochromen-1-one is sourced from PubChem (CID 76852275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).