2-(4-hydroxyoxan-3-yl)-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one

C23H27NO4 — CID 118468152

IUPAC2-(4-hydroxyoxan-3-yl)-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one
SMILESCOc1ccc(Cc2cc3c(c(C)c2C)CN(C2COCCC2O)C3=O)cc1
InChIInChI=1S/C23H27NO4/c1-14-15(2)20-12-24(21-13-28-9-8-22(21)25)23(26)19(20)11-17(14)10-16-4-6-18(27-3)7-5-16/h4-7,11,21-22,25H,8-10,12-13H2,1-3H3
InChIKeyTYTRQXGARQKALD-UHFFFAOYSA-N
MW381.47 g/mol
LogP3.01
Rot. Bonds4

About 2-(4-hydroxyoxan-3-yl)-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one

2-(4-hydroxyoxan-3-yl)-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one (PubChem CID 118468152) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is 2-(4-hydroxyoxan-3-yl)-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(4-hydroxyoxan-3-yl)-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one
PubChem CID118468152
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name2-(4-hydroxyoxan-3-yl)-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one
SMILESCOc1ccc(Cc2cc3c(c(C)c2C)CN(C2COCCC2O)C3=O)cc1
InChIInChI=1S/C23H27NO4/c1-14-15(2)20-12-24(21-13-28-9-8-22(21)25)23(26)19(20)11-17(14)10-16-4-6-18(27-3)7-5-16/h4-7,11,21-22,25H,8-10,12-13H2,1-3H3
InChIKeyTYTRQXGARQKALD-UHFFFAOYSA-N
XLogP3.01
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyoxan-3-yl)-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one?
The IUPAC name of 2-(4-hydroxyoxan-3-yl)-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one (CID 118468152) is 2-(4-hydroxyoxan-3-yl)-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one.
What is the SMILES notation for 2-(4-hydroxyoxan-3-yl)-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one?
The canonical SMILES for 2-(4-hydroxyoxan-3-yl)-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one is COc1ccc(Cc2cc3c(c(C)c2C)CN(C2COCCC2O)C3=O)cc1.
What is the InChIKey of 2-(4-hydroxyoxan-3-yl)-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one?
The InChIKey is TYTRQXGARQKALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4/c1-14-15(2)20-12-24(21-13-28-9-8-22(21)25)23(26)19(20)11-17(14)10-16-4-6-18(27-3)7-5-16/h4-7,11,21-22,25H,8-10,12-13H2,1-3H3.
What are the key properties of 2-(4-hydroxyoxan-3-yl)-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one?
2-(4-hydroxyoxan-3-yl)-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one has a molecular weight of 381.47 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyoxan-3-yl)-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one is sourced from PubChem (CID 118468152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).