2-[(1S)-2-(3,5-dimethylphenoxy)-1-phenylethyl]isoindole-1,3-dione

C24H21NO3 — CID 139789655

IUPAC2-[(1S)-2-(3,5-dimethylphenoxy)-1-phenylethyl]isoindole-1,3-dione
SMILESCc1cc(C)cc(OC[C@H](c2ccccc2)N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C24H21NO3/c1-16-12-17(2)14-19(13-16)28-15-22(18-8-4-3-5-9-18)25-23(26)20-10-6-7-11-21(20)24(25)27/h3-14,22H,15H2,1-2H3/t22-/m1/s1
InChIKeyVNOQGYLODLKXMD-JOCHJYFZSA-N
MW371.44 g/mol
LogP4.72
Rot. Bonds5

About 2-[(1S)-2-(3,5-dimethylphenoxy)-1-phenylethyl]isoindole-1,3-dione

2-[(1S)-2-(3,5-dimethylphenoxy)-1-phenylethyl]isoindole-1,3-dione (PubChem CID 139789655) has the molecular formula C24H21NO3 and a molecular weight of 371.44 g/mol. Its IUPAC name is 2-[(1S)-2-(3,5-dimethylphenoxy)-1-phenylethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(1S)-2-(3,5-dimethylphenoxy)-1-phenylethyl]isoindole-1,3-dione
PubChem CID139789655
Molecular FormulaC24H21NO3
Molecular Weight371.44 g/mol
Exact Mass371.15
IUPAC Name2-[(1S)-2-(3,5-dimethylphenoxy)-1-phenylethyl]isoindole-1,3-dione
SMILESCc1cc(C)cc(OC[C@H](c2ccccc2)N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C24H21NO3/c1-16-12-17(2)14-19(13-16)28-15-22(18-8-4-3-5-9-18)25-23(26)20-10-6-7-11-21(20)24(25)27/h3-14,22H,15H2,1-2H3/t22-/m1/s1
InChIKeyVNOQGYLODLKXMD-JOCHJYFZSA-N
XLogP4.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S)-1-phenylpropyl]isoindole-1,3-dione
CID 174517685
2-[(1R)-3-amino-1-phenylpropyl]isoindole-1,3-dione
CID 70370419
(3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid
CID 762962
ethyl 3-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoate
CID 46253541
N-[2-(3,5-dimethylphenoxy)ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 19171375
3-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)propanoic acid
CID 3121010
1-[2-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-3-(4-methylphenyl)urea
CID 50740575
2-[(1S)-1-phenylethyl]isoindole-1,3-dione
CID 792943
(3R)-3-(1,3-dioxoisoindol-2-yl)-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 7332926
2-chloroethyl (3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 25419800
2-[1-(3,5-dimethylphenyl)-2-oxopropyl]isoindole-1,3-dione
CID 122467290
4-methoxy-2-[(1S)-1-phenyl-2-phenylmethoxyethyl]isoindole-1,3-dione
CID 139789664

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-(3,5-dimethylphenoxy)-1-phenylethyl]isoindole-1,3-dione?
The IUPAC name of 2-[(1S)-2-(3,5-dimethylphenoxy)-1-phenylethyl]isoindole-1,3-dione (CID 139789655) is 2-[(1S)-2-(3,5-dimethylphenoxy)-1-phenylethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(1S)-2-(3,5-dimethylphenoxy)-1-phenylethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(1S)-2-(3,5-dimethylphenoxy)-1-phenylethyl]isoindole-1,3-dione is Cc1cc(C)cc(OC[C@H](c2ccccc2)N2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 2-[(1S)-2-(3,5-dimethylphenoxy)-1-phenylethyl]isoindole-1,3-dione?
The InChIKey is VNOQGYLODLKXMD-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H21NO3/c1-16-12-17(2)14-19(13-16)28-15-22(18-8-4-3-5-9-18)25-23(26)20-10-6-7-11-21(20)24(25)27/h3-14,22H,15H2,1-2H3/t22-/m1/s1.
What are the key properties of 2-[(1S)-2-(3,5-dimethylphenoxy)-1-phenylethyl]isoindole-1,3-dione?
2-[(1S)-2-(3,5-dimethylphenoxy)-1-phenylethyl]isoindole-1,3-dione has a molecular weight of 371.44 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-(3,5-dimethylphenoxy)-1-phenylethyl]isoindole-1,3-dione is sourced from PubChem (CID 139789655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).