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

C20H25NO3 — CID 168875466

IUPAC3-butyl-3-hydroxy-2-[(4-methoxyphenyl)methyl]-4,5-dihydroisoindol-1-one
SMILESCCCCC1(O)C2=C(C=CCC2)C(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C20H25NO3/c1-3-4-13-20(23)18-8-6-5-7-17(18)19(22)21(20)14-15-9-11-16(24-2)12-10-15/h5,7,9-12,23H,3-4,6,8,13-14H2,1-2H3
InChIKeyWAMQWDPQVAXLGO-UHFFFAOYSA-N
MW327.42 g/mol
LogP3.56
Rot. Bonds6

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

3-butyl-3-hydroxy-2-[(4-methoxyphenyl)methyl]-4,5-dihydroisoindol-1-one (PubChem CID 168875466) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is 3-butyl-3-hydroxy-2-[(4-methoxyphenyl)methyl]-4,5-dihydroisoindol-1-one.

Molecular Properties

Compound Name3-butyl-3-hydroxy-2-[(4-methoxyphenyl)methyl]-4,5-dihydroisoindol-1-one
PubChem CID168875466
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name3-butyl-3-hydroxy-2-[(4-methoxyphenyl)methyl]-4,5-dihydroisoindol-1-one
SMILESCCCCC1(O)C2=C(C=CCC2)C(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C20H25NO3/c1-3-4-13-20(23)18-8-6-5-7-17(18)19(22)21(20)14-15-9-11-16(24-2)12-10-15/h5,7,9-12,23H,3-4,6,8,13-14H2,1-2H3
InChIKeyWAMQWDPQVAXLGO-UHFFFAOYSA-N
XLogP3.56
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-3-hydroxy-2-[(4-methoxyphenyl)methyl]-4,5-dihydroisoindol-1-one?
The IUPAC name of 3-butyl-3-hydroxy-2-[(4-methoxyphenyl)methyl]-4,5-dihydroisoindol-1-one (CID 168875466) is 3-butyl-3-hydroxy-2-[(4-methoxyphenyl)methyl]-4,5-dihydroisoindol-1-one.
What is the SMILES notation for 3-butyl-3-hydroxy-2-[(4-methoxyphenyl)methyl]-4,5-dihydroisoindol-1-one?
The canonical SMILES for 3-butyl-3-hydroxy-2-[(4-methoxyphenyl)methyl]-4,5-dihydroisoindol-1-one is CCCCC1(O)C2=C(C=CCC2)C(=O)N1Cc1ccc(OC)cc1.
What is the InChIKey of 3-butyl-3-hydroxy-2-[(4-methoxyphenyl)methyl]-4,5-dihydroisoindol-1-one?
The InChIKey is WAMQWDPQVAXLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3/c1-3-4-13-20(23)18-8-6-5-7-17(18)19(22)21(20)14-15-9-11-16(24-2)12-10-15/h5,7,9-12,23H,3-4,6,8,13-14H2,1-2H3.
What are the key properties of 3-butyl-3-hydroxy-2-[(4-methoxyphenyl)methyl]-4,5-dihydroisoindol-1-one?
3-butyl-3-hydroxy-2-[(4-methoxyphenyl)methyl]-4,5-dihydroisoindol-1-one has a molecular weight of 327.42 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-3-hydroxy-2-[(4-methoxyphenyl)methyl]-4,5-dihydroisoindol-1-one is sourced from PubChem (CID 168875466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).