3-[2-hydroxy-2-(4-nitrophenyl)ethyl]-2-(4-methylphenyl)-3H-isoindol-1-one

C23H20N2O4 — CID 134845716

IUPAC3-[2-hydroxy-2-(4-nitrophenyl)ethyl]-2-(4-methylphenyl)-3H-isoindol-1-one
SMILESCc1ccc(N2C(=O)c3ccccc3C2CC(O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H20N2O4/c1-15-6-10-17(11-7-15)24-21(19-4-2-3-5-20(19)23(24)27)14-22(26)16-8-12-18(13-9-16)25(28)29/h2-13,21-22,26H,14H2,1H3
InChIKeySUTBNTBXPQNAJT-UHFFFAOYSA-N
MW388.42 g/mol
LogP4.73
Rot. Bonds5

About 3-[2-hydroxy-2-(4-nitrophenyl)ethyl]-2-(4-methylphenyl)-3H-isoindol-1-one

3-[2-hydroxy-2-(4-nitrophenyl)ethyl]-2-(4-methylphenyl)-3H-isoindol-1-one (PubChem CID 134845716) has the molecular formula C23H20N2O4 and a molecular weight of 388.42 g/mol. Its IUPAC name is 3-[2-hydroxy-2-(4-nitrophenyl)ethyl]-2-(4-methylphenyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name3-[2-hydroxy-2-(4-nitrophenyl)ethyl]-2-(4-methylphenyl)-3H-isoindol-1-one
PubChem CID134845716
Molecular FormulaC23H20N2O4
Molecular Weight388.42 g/mol
Exact Mass388.14
IUPAC Name3-[2-hydroxy-2-(4-nitrophenyl)ethyl]-2-(4-methylphenyl)-3H-isoindol-1-one
SMILESCc1ccc(N2C(=O)c3ccccc3C2CC(O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H20N2O4/c1-15-6-10-17(11-7-15)24-21(19-4-2-3-5-20(19)23(24)27)14-22(26)16-8-12-18(13-9-16)25(28)29/h2-13,21-22,26H,14H2,1H3
InChIKeySUTBNTBXPQNAJT-UHFFFAOYSA-N
XLogP4.73
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-hydroxy-2-phenylethyl)-2-(4-methylphenyl)-3H-isoindol-1-one
CID 134845714
2-(4-nitrophenyl)-3-(2-oxopropyl)-3H-isoindol-1-one
CID 53275939
3-ethenyl-2-(4-methylphenyl)-3H-isoindol-1-one
CID 141288135
(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-methylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 6078715
2-(4-methylphenyl)-3-oxo-1H-isoindole-1-carboxamide
CID 11644682
(1R)-2-[(1R)-2-methyl-1,3-dihydroisoindol-1-yl]-1-(4-methylphenyl)ethanol;hydrochloride
CID 56658029
3-methyl-5-(4-nitrophenyl)-6,6a-dihydro-5H-isoindolo[2,3-a]quinolin-11-one
CID 134845717
(4S)-4-[[(2S)-2-hydroxy-2-phenylethyl]iminomethyl]-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one
CID 7471751
(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-nitrophenyl)-1-phenylpyrrolidine-2,3-dione
CID 5437225
(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108579397
2-[(1R)-3-oxo-2-phenyl-1H-isoindol-1-yl]acetic acid
CID 92980378
2-(4-methylbenzoyl)-3-(4-nitrobenzoyl)naphthalene-1,4-dione
CID 18785316

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-2-(4-nitrophenyl)ethyl]-2-(4-methylphenyl)-3H-isoindol-1-one?
The IUPAC name of 3-[2-hydroxy-2-(4-nitrophenyl)ethyl]-2-(4-methylphenyl)-3H-isoindol-1-one (CID 134845716) is 3-[2-hydroxy-2-(4-nitrophenyl)ethyl]-2-(4-methylphenyl)-3H-isoindol-1-one.
What is the SMILES notation for 3-[2-hydroxy-2-(4-nitrophenyl)ethyl]-2-(4-methylphenyl)-3H-isoindol-1-one?
The canonical SMILES for 3-[2-hydroxy-2-(4-nitrophenyl)ethyl]-2-(4-methylphenyl)-3H-isoindol-1-one is Cc1ccc(N2C(=O)c3ccccc3C2CC(O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 3-[2-hydroxy-2-(4-nitrophenyl)ethyl]-2-(4-methylphenyl)-3H-isoindol-1-one?
The InChIKey is SUTBNTBXPQNAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4/c1-15-6-10-17(11-7-15)24-21(19-4-2-3-5-20(19)23(24)27)14-22(26)16-8-12-18(13-9-16)25(28)29/h2-13,21-22,26H,14H2,1H3.
What are the key properties of 3-[2-hydroxy-2-(4-nitrophenyl)ethyl]-2-(4-methylphenyl)-3H-isoindol-1-one?
3-[2-hydroxy-2-(4-nitrophenyl)ethyl]-2-(4-methylphenyl)-3H-isoindol-1-one has a molecular weight of 388.42 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-2-(4-nitrophenyl)ethyl]-2-(4-methylphenyl)-3H-isoindol-1-one is sourced from PubChem (CID 134845716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).