3,3-bis(4-hydroxy-3,5-dimethylphenyl)-2H-isoindol-1-one

C24H23NO3 — CID 70289948

IUPAC3,3-bis(4-hydroxy-3,5-dimethylphenyl)-2H-isoindol-1-one
SMILESCc1cc(C2(c3cc(C)c(O)c(C)c3)NC(=O)c3ccccc32)cc(C)c1O
InChIInChI=1S/C24H23NO3/c1-13-9-17(10-14(2)21(13)26)24(18-11-15(3)22(27)16(4)12-18)20-8-6-5-7-19(20)23(28)25-24/h5-12,26-27H,1-4H3,(H,25,28)
InChIKeyNMYHYTQHGXPWQU-UHFFFAOYSA-N
MW373.45 g/mol
LogP4.37
Rot. Bonds2

About 3,3-bis(4-hydroxy-3,5-dimethylphenyl)-2H-isoindol-1-one

3,3-bis(4-hydroxy-3,5-dimethylphenyl)-2H-isoindol-1-one (PubChem CID 70289948) has the molecular formula C24H23NO3 and a molecular weight of 373.45 g/mol. Its IUPAC name is 3,3-bis(4-hydroxy-3,5-dimethylphenyl)-2H-isoindol-1-one.

Molecular Properties

Compound Name3,3-bis(4-hydroxy-3,5-dimethylphenyl)-2H-isoindol-1-one
PubChem CID70289948
Molecular FormulaC24H23NO3
Molecular Weight373.45 g/mol
Exact Mass373.17
IUPAC Name3,3-bis(4-hydroxy-3,5-dimethylphenyl)-2H-isoindol-1-one
SMILESCc1cc(C2(c3cc(C)c(O)c(C)c3)NC(=O)c3ccccc32)cc(C)c1O
InChIInChI=1S/C24H23NO3/c1-13-9-17(10-14(2)21(13)26)24(18-11-15(3)22(27)16(4)12-18)20-8-6-5-7-19(20)23(28)25-24/h5-12,26-27H,1-4H3,(H,25,28)
InChIKeyNMYHYTQHGXPWQU-UHFFFAOYSA-N
XLogP4.37
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(4-hydroxy-3,5-dimethylphenyl)-2H-isoindol-1-one?
The IUPAC name of 3,3-bis(4-hydroxy-3,5-dimethylphenyl)-2H-isoindol-1-one (CID 70289948) is 3,3-bis(4-hydroxy-3,5-dimethylphenyl)-2H-isoindol-1-one.
What is the SMILES notation for 3,3-bis(4-hydroxy-3,5-dimethylphenyl)-2H-isoindol-1-one?
The canonical SMILES for 3,3-bis(4-hydroxy-3,5-dimethylphenyl)-2H-isoindol-1-one is Cc1cc(C2(c3cc(C)c(O)c(C)c3)NC(=O)c3ccccc32)cc(C)c1O.
What is the InChIKey of 3,3-bis(4-hydroxy-3,5-dimethylphenyl)-2H-isoindol-1-one?
The InChIKey is NMYHYTQHGXPWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO3/c1-13-9-17(10-14(2)21(13)26)24(18-11-15(3)22(27)16(4)12-18)20-8-6-5-7-19(20)23(28)25-24/h5-12,26-27H,1-4H3,(H,25,28).
What are the key properties of 3,3-bis(4-hydroxy-3,5-dimethylphenyl)-2H-isoindol-1-one?
3,3-bis(4-hydroxy-3,5-dimethylphenyl)-2H-isoindol-1-one has a molecular weight of 373.45 g/mol, XLogP of 4.37, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(4-hydroxy-3,5-dimethylphenyl)-2H-isoindol-1-one is sourced from PubChem (CID 70289948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).