2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenylmethoxybutyl]-4-hydroxyisoindole-1,3-dione

C27H27NO6 — CID 58295861

IUPAC2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenylmethoxybutyl]-4-hydroxyisoindole-1,3-dione
SMILESCOc1ccc([C@@H](CCCOCc2ccccc2)N2C(=O)c3cccc(O)c3C2=O)cc1OC
InChIInChI=1S/C27H27NO6/c1-32-23-14-13-19(16-24(23)33-2)21(11-7-15-34-17-18-8-4-3-5-9-18)28-26(30)20-10-6-12-22(29)25(20)27(28)31/h3-6,8-10,12-14,16,21,29H,7,11,15,17H2,1-2H3/t21-/m1/s1
InChIKeyFNWPGNGINCRSCC-OAQYLSRUSA-N
MW461.51 g/mol
LogP4.74
Rot. Bonds10

About 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenylmethoxybutyl]-4-hydroxyisoindole-1,3-dione

2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenylmethoxybutyl]-4-hydroxyisoindole-1,3-dione (PubChem CID 58295861) has the molecular formula C27H27NO6 and a molecular weight of 461.51 g/mol. Its IUPAC name is 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenylmethoxybutyl]-4-hydroxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenylmethoxybutyl]-4-hydroxyisoindole-1,3-dione
PubChem CID58295861
Molecular FormulaC27H27NO6
Molecular Weight461.51 g/mol
Exact Mass461.18
IUPAC Name2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenylmethoxybutyl]-4-hydroxyisoindole-1,3-dione
SMILESCOc1ccc([C@@H](CCCOCc2ccccc2)N2C(=O)c3cccc(O)c3C2=O)cc1OC
InChIInChI=1S/C27H27NO6/c1-32-23-14-13-19(16-24(23)33-2)21(11-7-15-34-17-18-8-4-3-5-9-18)28-26(30)20-10-6-12-22(29)25(20)27(28)31/h3-6,8-10,12-14,16,21,29H,7,11,15,17H2,1-2H3/t21-/m1/s1
InChIKeyFNWPGNGINCRSCC-OAQYLSRUSA-N
XLogP4.74
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenylmethoxybutyl]-4-(4-ethylpiperazin-1-yl)isoindole-1,3-dione
CID 58295945
4-hydroxy-2-[3-hydroxy-1-(4-methoxy-3-propoxyphenyl)propyl]isoindole-1,3-dione
CID 56988950
2-[1-(3,4-dimethoxyphenyl)-4-ethoxybutyl]-4-(4-ethylpiperazin-1-yl)isoindole-1,3-dione
CID 67046112
2-[(1R)-4-[(2,6-difluorophenyl)methoxy]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)isoindole-1,3-dione
CID 58295901
(1R)-1-(3,4-dimethoxyphenyl)-4-phenylmethoxybutan-1-amine
CID 58945877
4-methoxy-2-[(1S)-1-phenyl-2-phenylmethoxyethyl]isoindole-1,3-dione
CID 139789664
2-[4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-[3-(dimethylamino)propoxy]isoindole-1,3-dione
CID 67140204
2-[(1R)-4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-[3-(dimethylamino)propoxy]isoindole-1,3-dione
CID 58296024
methyl 3-[1,3-dioxo-4-[(2-phenylmethoxyacetyl)amino]isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoate
CID 153353205
N-benzyl-3-(3,4-dimethoxyphenyl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 10694592
4-amino-2-[3-hydroxy-1-(4-methoxy-3-propan-2-yloxyphenyl)propyl]isoindole-1,3-dione
CID 57042804
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(methylamino)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione
CID 58296027

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenylmethoxybutyl]-4-hydroxyisoindole-1,3-dione?
The IUPAC name of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenylmethoxybutyl]-4-hydroxyisoindole-1,3-dione (CID 58295861) is 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenylmethoxybutyl]-4-hydroxyisoindole-1,3-dione.
What is the SMILES notation for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenylmethoxybutyl]-4-hydroxyisoindole-1,3-dione?
The canonical SMILES for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenylmethoxybutyl]-4-hydroxyisoindole-1,3-dione is COc1ccc([C@@H](CCCOCc2ccccc2)N2C(=O)c3cccc(O)c3C2=O)cc1OC.
What is the InChIKey of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenylmethoxybutyl]-4-hydroxyisoindole-1,3-dione?
The InChIKey is FNWPGNGINCRSCC-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H27NO6/c1-32-23-14-13-19(16-24(23)33-2)21(11-7-15-34-17-18-8-4-3-5-9-18)28-26(30)20-10-6-12-22(29)25(20)27(28)31/h3-6,8-10,12-14,16,21,29H,7,11,15,17H2,1-2H3/t21-/m1/s1.
What are the key properties of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenylmethoxybutyl]-4-hydroxyisoindole-1,3-dione?
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenylmethoxybutyl]-4-hydroxyisoindole-1,3-dione has a molecular weight of 461.51 g/mol, XLogP of 4.74, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenylmethoxybutyl]-4-hydroxyisoindole-1,3-dione is sourced from PubChem (CID 58295861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).