(3R)-2-[(1R)-2-hydroxy-1-(4-phenylmethoxyphenyl)ethyl]-3-propyl-3H-isoindol-1-one

C26H27NO3 — CID 11200443

IUPAC(3R)-2-[(1R)-2-hydroxy-1-(4-phenylmethoxyphenyl)ethyl]-3-propyl-3H-isoindol-1-one
SMILESCCC[C@@H]1c2ccccc2C(=O)N1[C@@H](CO)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C26H27NO3/c1-2-8-24-22-11-6-7-12-23(22)26(29)27(24)25(17-28)20-13-15-21(16-14-20)30-18-19-9-4-3-5-10-19/h3-7,9-16,24-25,28H,2,8,17-18H2,1H3/t24-,25+/m1/s1
InChIKeyOTKSLHBMUOIQMP-RPBOFIJWSA-N
MW401.51 g/mol
LogP5.30
Rot. Bonds8

About (3R)-2-[(1R)-2-hydroxy-1-(4-phenylmethoxyphenyl)ethyl]-3-propyl-3H-isoindol-1-one

(3R)-2-[(1R)-2-hydroxy-1-(4-phenylmethoxyphenyl)ethyl]-3-propyl-3H-isoindol-1-one (PubChem CID 11200443) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is (3R)-2-[(1R)-2-hydroxy-1-(4-phenylmethoxyphenyl)ethyl]-3-propyl-3H-isoindol-1-one.

Molecular Properties

Compound Name(3R)-2-[(1R)-2-hydroxy-1-(4-phenylmethoxyphenyl)ethyl]-3-propyl-3H-isoindol-1-one
PubChem CID11200443
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Name(3R)-2-[(1R)-2-hydroxy-1-(4-phenylmethoxyphenyl)ethyl]-3-propyl-3H-isoindol-1-one
SMILESCCC[C@@H]1c2ccccc2C(=O)N1[C@@H](CO)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C26H27NO3/c1-2-8-24-22-11-6-7-12-23(22)26(29)27(24)25(17-28)20-13-15-21(16-14-20)30-18-19-9-4-3-5-10-19/h3-7,9-16,24-25,28H,2,8,17-18H2,1H3/t24-,25+/m1/s1
InChIKeyOTKSLHBMUOIQMP-RPBOFIJWSA-N
XLogP5.30
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-(4-phenylmethoxyphenyl)ethane-1,2-diol
CID 71416199
(2R)-2-(4-phenylmethoxyphenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171183535
2-(4-ethoxyphenyl)-3-hydroxy-3H-isoindol-1-one
CID 5309890
1-[1-(4-phenylmethoxyphenyl)pentyl]piperidine-4-carboxylic acid
CID 5013818
3-(4-fluorophenyl)-1-[1-(4-fluorophenyl)propyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one
CID 69246279
ethyl (3S)-3-amino-2-fluoro-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
CID 171250179
(3R)-3-(2,5-dimethylpyrrol-1-yl)-3-(4-phenylmethoxyphenyl)propanoic acid
CID 7096835
1-(4-phenylmethoxyphenyl)hexan-1-ol
CID 65145694
2-[(2S)-2-methoxy-3-(4-phenylmethoxyphenyl)propyl]isoindole-1,3-dione
CID 165404978
1-(4-phenylmethoxyphenyl)heptadecan-1-ol
CID 139807758
ethyl (3S)-3-amino-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
CID 171230805
ethyl 2-hydroxy-4-oxo-3-(4-phenylmethoxyphenyl)heptanoate
CID 67374003

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[(1R)-2-hydroxy-1-(4-phenylmethoxyphenyl)ethyl]-3-propyl-3H-isoindol-1-one?
The IUPAC name of (3R)-2-[(1R)-2-hydroxy-1-(4-phenylmethoxyphenyl)ethyl]-3-propyl-3H-isoindol-1-one (CID 11200443) is (3R)-2-[(1R)-2-hydroxy-1-(4-phenylmethoxyphenyl)ethyl]-3-propyl-3H-isoindol-1-one.
What is the SMILES notation for (3R)-2-[(1R)-2-hydroxy-1-(4-phenylmethoxyphenyl)ethyl]-3-propyl-3H-isoindol-1-one?
The canonical SMILES for (3R)-2-[(1R)-2-hydroxy-1-(4-phenylmethoxyphenyl)ethyl]-3-propyl-3H-isoindol-1-one is CCC[C@@H]1c2ccccc2C(=O)N1[C@@H](CO)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (3R)-2-[(1R)-2-hydroxy-1-(4-phenylmethoxyphenyl)ethyl]-3-propyl-3H-isoindol-1-one?
The InChIKey is OTKSLHBMUOIQMP-RPBOFIJWSA-N. The full InChI is InChI=1S/C26H27NO3/c1-2-8-24-22-11-6-7-12-23(22)26(29)27(24)25(17-28)20-13-15-21(16-14-20)30-18-19-9-4-3-5-10-19/h3-7,9-16,24-25,28H,2,8,17-18H2,1H3/t24-,25+/m1/s1.
What are the key properties of (3R)-2-[(1R)-2-hydroxy-1-(4-phenylmethoxyphenyl)ethyl]-3-propyl-3H-isoindol-1-one?
(3R)-2-[(1R)-2-hydroxy-1-(4-phenylmethoxyphenyl)ethyl]-3-propyl-3H-isoindol-1-one has a molecular weight of 401.51 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[(1R)-2-hydroxy-1-(4-phenylmethoxyphenyl)ethyl]-3-propyl-3H-isoindol-1-one is sourced from PubChem (CID 11200443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).