3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one

C19H21NO3 — CID 67482667

IUPAC3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
SMILESCOc1ccc(CN2C(=O)c3ccccc3C2CCCO)cc1
InChIInChI=1S/C19H21NO3/c1-23-15-10-8-14(9-11-15)13-20-18(7-4-12-21)16-5-2-3-6-17(16)19(20)22/h2-3,5-6,8-11,18,21H,4,7,12-13H2,1H3
InChIKeyRKRDJLCCPSPXHY-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.16
Rot. Bonds6

About 3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one

3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one (PubChem CID 67482667) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
PubChem CID67482667
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
SMILESCOc1ccc(CN2C(=O)c3ccccc3C2CCCO)cc1
InChIInChI=1S/C19H21NO3/c1-23-15-10-8-14(9-11-15)13-20-18(7-4-12-21)16-5-2-3-6-17(16)19(20)22/h2-3,5-6,8-11,18,21H,4,7,12-13H2,1H3
InChIKeyRKRDJLCCPSPXHY-UHFFFAOYSA-N
XLogP3.16
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one?
The IUPAC name of 3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one (CID 67482667) is 3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one.
What is the SMILES notation for 3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one?
The canonical SMILES for 3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one is COc1ccc(CN2C(=O)c3ccccc3C2CCCO)cc1.
What is the InChIKey of 3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one?
The InChIKey is RKRDJLCCPSPXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-23-15-10-8-14(9-11-15)13-20-18(7-4-12-21)16-5-2-3-6-17(16)19(20)22/h2-3,5-6,8-11,18,21H,4,7,12-13H2,1H3.
What are the key properties of 3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one?
3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one has a molecular weight of 311.38 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 67482667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).