2-benzoyl-3-hydroxy-5,6-dimethoxy-3-phenylisoindol-1-one

C23H19NO5 — CID 169084255

IUPAC2-benzoyl-3-hydroxy-5,6-dimethoxy-3-phenylisoindol-1-one
SMILESCOc1cc2c(cc1OC)C(O)(c1ccccc1)N(C(=O)c1ccccc1)C2=O
InChIInChI=1S/C23H19NO5/c1-28-19-13-17-18(14-20(19)29-2)23(27,16-11-7-4-8-12-16)24(22(17)26)21(25)15-9-5-3-6-10-15/h3-14,27H,1-2H3
InChIKeyKLVYSNZCAJSJOJ-UHFFFAOYSA-N
MW389.41 g/mol
LogP3.19
Rot. Bonds4

About 2-benzoyl-3-hydroxy-5,6-dimethoxy-3-phenylisoindol-1-one

2-benzoyl-3-hydroxy-5,6-dimethoxy-3-phenylisoindol-1-one (PubChem CID 169084255) has the molecular formula C23H19NO5 and a molecular weight of 389.41 g/mol. Its IUPAC name is 2-benzoyl-3-hydroxy-5,6-dimethoxy-3-phenylisoindol-1-one.

Molecular Properties

Compound Name2-benzoyl-3-hydroxy-5,6-dimethoxy-3-phenylisoindol-1-one
PubChem CID169084255
Molecular FormulaC23H19NO5
Molecular Weight389.41 g/mol
Exact Mass389.13
IUPAC Name2-benzoyl-3-hydroxy-5,6-dimethoxy-3-phenylisoindol-1-one
SMILESCOc1cc2c(cc1OC)C(O)(c1ccccc1)N(C(=O)c1ccccc1)C2=O
InChIInChI=1S/C23H19NO5/c1-28-19-13-17-18(14-20(19)29-2)23(27,16-11-7-4-8-12-16)24(22(17)26)21(25)15-9-5-3-6-10-15/h3-14,27H,1-2H3
InChIKeyKLVYSNZCAJSJOJ-UHFFFAOYSA-N
XLogP3.19
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(2-(3,4-Dimethoxyphenyl)ethyl)phthalimide
CID 3996345
Falipamil
CID 71222
12b-Hydroxy-2,3-dimethoxy-5,6-dihydroisoindolo[1,2-a]isoquinolin-8-one
CID 10935844
2-[(3,4,5-Trimethoxyphenyl)methyl]isoindole-1,3-dione
CID 12250372
2-[2-(4-Hydroxyphenyl)ethyl]-5-methoxy-4-pentyloxyisoindole-1,3-dione
CID 19363420
2-[2-(4-Hydroxyphenyl)ethyl]-5-methoxy-4-pentyloxy-2,3-dihydroisoindol-1-one
CID 19363480
3-(3,4-dimethoxyphenyl)-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid
CID 3569592
6-Hydroxy-5-methoxy-N-methylphthalimide
CID 641801
CC-3052
CID 112500503
Isoindolinone scaffold, 40
CID 16090398
Isoindolinone scaffold, 43
CID 44176165
2-(4-Hydroxyphenyl)-5-(2-methoxyphenoxy)isoindole-1,3-dione
CID 661368

Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-3-hydroxy-5,6-dimethoxy-3-phenylisoindol-1-one?
The IUPAC name of 2-benzoyl-3-hydroxy-5,6-dimethoxy-3-phenylisoindol-1-one (CID 169084255) is 2-benzoyl-3-hydroxy-5,6-dimethoxy-3-phenylisoindol-1-one.
What is the SMILES notation for 2-benzoyl-3-hydroxy-5,6-dimethoxy-3-phenylisoindol-1-one?
The canonical SMILES for 2-benzoyl-3-hydroxy-5,6-dimethoxy-3-phenylisoindol-1-one is COc1cc2c(cc1OC)C(O)(c1ccccc1)N(C(=O)c1ccccc1)C2=O.
What is the InChIKey of 2-benzoyl-3-hydroxy-5,6-dimethoxy-3-phenylisoindol-1-one?
The InChIKey is KLVYSNZCAJSJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO5/c1-28-19-13-17-18(14-20(19)29-2)23(27,16-11-7-4-8-12-16)24(22(17)26)21(25)15-9-5-3-6-10-15/h3-14,27H,1-2H3.
What are the key properties of 2-benzoyl-3-hydroxy-5,6-dimethoxy-3-phenylisoindol-1-one?
2-benzoyl-3-hydroxy-5,6-dimethoxy-3-phenylisoindol-1-one has a molecular weight of 389.41 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-3-hydroxy-5,6-dimethoxy-3-phenylisoindol-1-one is sourced from PubChem (CID 169084255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).