3-butyl-3-hydroxy-2-[(4-hydroxyphenyl)methyl]-4,5-dihydroisoindol-1-one

C19H23NO3 — CID 168875449

IUPAC3-butyl-3-hydroxy-2-[(4-hydroxyphenyl)methyl]-4,5-dihydroisoindol-1-one
SMILESCCCCC1(O)C2=C(C=CCC2)C(=O)N1Cc1ccc(O)cc1
InChIInChI=1S/C19H23NO3/c1-2-3-12-19(23)17-7-5-4-6-16(17)18(22)20(19)13-14-8-10-15(21)11-9-14/h4,6,8-11,21,23H,2-3,5,7,12-13H2,1H3
InChIKeyWJZYAJGXJXXZHA-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.26
Rot. Bonds5

About 3-butyl-3-hydroxy-2-[(4-hydroxyphenyl)methyl]-4,5-dihydroisoindol-1-one

3-butyl-3-hydroxy-2-[(4-hydroxyphenyl)methyl]-4,5-dihydroisoindol-1-one (PubChem CID 168875449) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 3-butyl-3-hydroxy-2-[(4-hydroxyphenyl)methyl]-4,5-dihydroisoindol-1-one.

Molecular Properties

Compound Name3-butyl-3-hydroxy-2-[(4-hydroxyphenyl)methyl]-4,5-dihydroisoindol-1-one
PubChem CID168875449
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name3-butyl-3-hydroxy-2-[(4-hydroxyphenyl)methyl]-4,5-dihydroisoindol-1-one
SMILESCCCCC1(O)C2=C(C=CCC2)C(=O)N1Cc1ccc(O)cc1
InChIInChI=1S/C19H23NO3/c1-2-3-12-19(23)17-7-5-4-6-16(17)18(22)20(19)13-14-8-10-15(21)11-9-14/h4,6,8-11,21,23H,2-3,5,7,12-13H2,1H3
InChIKeyWJZYAJGXJXXZHA-UHFFFAOYSA-N
XLogP3.26
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-3-hydroxy-2-[(4-hydroxyphenyl)methyl]-4,5-dihydroisoindol-1-one?
The IUPAC name of 3-butyl-3-hydroxy-2-[(4-hydroxyphenyl)methyl]-4,5-dihydroisoindol-1-one (CID 168875449) is 3-butyl-3-hydroxy-2-[(4-hydroxyphenyl)methyl]-4,5-dihydroisoindol-1-one.
What is the SMILES notation for 3-butyl-3-hydroxy-2-[(4-hydroxyphenyl)methyl]-4,5-dihydroisoindol-1-one?
The canonical SMILES for 3-butyl-3-hydroxy-2-[(4-hydroxyphenyl)methyl]-4,5-dihydroisoindol-1-one is CCCCC1(O)C2=C(C=CCC2)C(=O)N1Cc1ccc(O)cc1.
What is the InChIKey of 3-butyl-3-hydroxy-2-[(4-hydroxyphenyl)methyl]-4,5-dihydroisoindol-1-one?
The InChIKey is WJZYAJGXJXXZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c1-2-3-12-19(23)17-7-5-4-6-16(17)18(22)20(19)13-14-8-10-15(21)11-9-14/h4,6,8-11,21,23H,2-3,5,7,12-13H2,1H3.
What are the key properties of 3-butyl-3-hydroxy-2-[(4-hydroxyphenyl)methyl]-4,5-dihydroisoindol-1-one?
3-butyl-3-hydroxy-2-[(4-hydroxyphenyl)methyl]-4,5-dihydroisoindol-1-one has a molecular weight of 313.40 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-3-hydroxy-2-[(4-hydroxyphenyl)methyl]-4,5-dihydroisoindol-1-one is sourced from PubChem (CID 168875449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).