[(2R)-2-(hydroxymethyl)-4-(4-octylphenyl)-2-(3-oxo-1H-isoindol-2-yl)butyl] dihydrogen phosphate

C27H38NO6P — CID 11432083

IUPAC[(2R)-2-(hydroxymethyl)-4-(4-octylphenyl)-2-(3-oxo-1H-isoindol-2-yl)butyl] dihydrogen phosphate
SMILESCCCCCCCCc1ccc(CC[C@@](CO)(COP(=O)(O)O)N2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C27H38NO6P/c1-2-3-4-5-6-7-10-22-13-15-23(16-14-22)17-18-27(20-29,21-34-35(31,32)33)28-19-24-11-8-9-12-25(24)26(28)30/h8-9,11-16,29H,2-7,10,17-21H2,1H3,(H2,31,32,33)/t27-/m1/s1
InChIKeyAOEUUNHBOXAAIP-HHHXNRCGSA-N
MW503.58 g/mol
LogP5.02
Rot. Bonds15

About [(2R)-2-(hydroxymethyl)-4-(4-octylphenyl)-2-(3-oxo-1H-isoindol-2-yl)butyl] dihydrogen phosphate

[(2R)-2-(hydroxymethyl)-4-(4-octylphenyl)-2-(3-oxo-1H-isoindol-2-yl)butyl] dihydrogen phosphate (PubChem CID 11432083) has the molecular formula C27H38NO6P and a molecular weight of 503.58 g/mol. Its IUPAC name is [(2R)-2-(hydroxymethyl)-4-(4-octylphenyl)-2-(3-oxo-1H-isoindol-2-yl)butyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R)-2-(hydroxymethyl)-4-(4-octylphenyl)-2-(3-oxo-1H-isoindol-2-yl)butyl] dihydrogen phosphate
PubChem CID11432083
Molecular FormulaC27H38NO6P
Molecular Weight503.58 g/mol
Exact Mass503.24
IUPAC Name[(2R)-2-(hydroxymethyl)-4-(4-octylphenyl)-2-(3-oxo-1H-isoindol-2-yl)butyl] dihydrogen phosphate
SMILESCCCCCCCCc1ccc(CC[C@@](CO)(COP(=O)(O)O)N2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C27H38NO6P/c1-2-3-4-5-6-7-10-22-13-15-23(16-14-22)17-18-27(20-29,21-34-35(31,32)33)28-19-24-11-8-9-12-25(24)26(28)30/h8-9,11-16,29H,2-7,10,17-21H2,1H3,(H2,31,32,33)/t27-/m1/s1
InChIKeyAOEUUNHBOXAAIP-HHHXNRCGSA-N
XLogP5.02
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.58
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-Hydroxy-1-phenylethyl)-1-isoindolinone
CID 3814650
2-(1-Benzyl-2-hydroxyethyl)-1-isoindolinone
CID 3749329
[(1S)-1-amino-3-[1-oxo-2-(3-phenylpropyl)-3H-isoindol-5-yl]cyclopentyl]methyl dihydrogen phosphate
CID 131953745
[(1R)-1-amino-3-[1-oxo-2-(3-phenylpropyl)-3H-isoindol-5-yl]cyclopentyl]methyl dihydrogen phosphate
CID 131953746
[1-Amino-3-[3,3-dimethyl-1-oxo-2-(3-phenylpropyl)isoindol-5-yl]cyclopentyl]methyl dihydrogen phosphate
CID 131953747
US10166249, Example 613
CID 138106765
US10166249, Example 614
CID 138106766
US10166249, Example 615
CID 138106767
(2S)-2-Phthalimido-3-phenyl-propanol
CID 11323487
N-(2-Hydroxy-1-benzylethyl)phthalimide
CID 331870
(3S)-2-[(1S)-2-hydroxy-1-phenylethyl]-3-phenyl-3H-isoindol-1-one
CID 10871207
2-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-3H-isoindol-1-one
CID 67482437

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(hydroxymethyl)-4-(4-octylphenyl)-2-(3-oxo-1H-isoindol-2-yl)butyl] dihydrogen phosphate?
The IUPAC name of [(2R)-2-(hydroxymethyl)-4-(4-octylphenyl)-2-(3-oxo-1H-isoindol-2-yl)butyl] dihydrogen phosphate (CID 11432083) is [(2R)-2-(hydroxymethyl)-4-(4-octylphenyl)-2-(3-oxo-1H-isoindol-2-yl)butyl] dihydrogen phosphate.
What is the SMILES notation for [(2R)-2-(hydroxymethyl)-4-(4-octylphenyl)-2-(3-oxo-1H-isoindol-2-yl)butyl] dihydrogen phosphate?
The canonical SMILES for [(2R)-2-(hydroxymethyl)-4-(4-octylphenyl)-2-(3-oxo-1H-isoindol-2-yl)butyl] dihydrogen phosphate is CCCCCCCCc1ccc(CC[C@@](CO)(COP(=O)(O)O)N2Cc3ccccc3C2=O)cc1.
What is the InChIKey of [(2R)-2-(hydroxymethyl)-4-(4-octylphenyl)-2-(3-oxo-1H-isoindol-2-yl)butyl] dihydrogen phosphate?
The InChIKey is AOEUUNHBOXAAIP-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H38NO6P/c1-2-3-4-5-6-7-10-22-13-15-23(16-14-22)17-18-27(20-29,21-34-35(31,32)33)28-19-24-11-8-9-12-25(24)26(28)30/h8-9,11-16,29H,2-7,10,17-21H2,1H3,(H2,31,32,33)/t27-/m1/s1.
What are the key properties of [(2R)-2-(hydroxymethyl)-4-(4-octylphenyl)-2-(3-oxo-1H-isoindol-2-yl)butyl] dihydrogen phosphate?
[(2R)-2-(hydroxymethyl)-4-(4-octylphenyl)-2-(3-oxo-1H-isoindol-2-yl)butyl] dihydrogen phosphate has a molecular weight of 503.58 g/mol, XLogP of 5.02, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(hydroxymethyl)-4-(4-octylphenyl)-2-(3-oxo-1H-isoindol-2-yl)butyl] dihydrogen phosphate is sourced from PubChem (CID 11432083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).