[(2S)-2-[3-[[4-(5-cyclobutyl-2-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-hydroxyethyl]-methylphosphinic acid

C27H37O5P — CID 177151546

IUPAC[(2S)-2-[3-[[4-(5-cyclobutyl-2-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-hydroxyethyl]-methylphosphinic acid
SMILESCOc1ccc(C2CCC2)cc1C1CCC(COc2cccc([C@H](O)CP(C)(=O)O)c2)CC1
InChIInChI=1S/C27H37O5P/c1-31-27-14-13-22(20-5-3-6-20)16-25(27)21-11-9-19(10-12-21)17-32-24-8-4-7-23(15-24)26(28)18-33(2,29)30/h4,7-8,13-16,19-21,26,28H,3,5-6,9-12,17-18H2,1-2H3,(H,29,30)/t19?,21?,26-/m1/s1
InChIKeyPYNMNOSAMBZEMP-YBFPRZSNSA-N
MW472.56 g/mol
LogP6.25
Rot. Bonds9

About [(2S)-2-[3-[[4-(5-cyclobutyl-2-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-hydroxyethyl]-methylphosphinic acid

[(2S)-2-[3-[[4-(5-cyclobutyl-2-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-hydroxyethyl]-methylphosphinic acid (PubChem CID 177151546) has the molecular formula C27H37O5P and a molecular weight of 472.56 g/mol. Its IUPAC name is [(2S)-2-[3-[[4-(5-cyclobutyl-2-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-hydroxyethyl]-methylphosphinic acid.

Molecular Properties

Compound Name[(2S)-2-[3-[[4-(5-cyclobutyl-2-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-hydroxyethyl]-methylphosphinic acid
PubChem CID177151546
Molecular FormulaC27H37O5P
Molecular Weight472.56 g/mol
Exact Mass472.24
IUPAC Name[(2S)-2-[3-[[4-(5-cyclobutyl-2-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-hydroxyethyl]-methylphosphinic acid
SMILESCOc1ccc(C2CCC2)cc1C1CCC(COc2cccc([C@H](O)CP(C)(=O)O)c2)CC1
InChIInChI=1S/C27H37O5P/c1-31-27-14-13-22(20-5-3-6-20)16-25(27)21-11-9-19(10-12-21)17-32-24-8-4-7-23(15-24)26(28)18-33(2,29)30/h4,7-8,13-16,19-21,26,28H,3,5-6,9-12,17-18H2,1-2H3,(H,29,30)/t19?,21?,26-/m1/s1
InChIKeyPYNMNOSAMBZEMP-YBFPRZSNSA-N
XLogP6.25
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.56
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S)-2-[3-[[4-(5-cyclobutyl-2-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-hydroxyethyl]-methylphosphinic acid with MolForge

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Related Compounds

[(2S)-2-hydroxy-2-[3-[[4-(5-methoxy-2-piperidin-1-ylphenyl)cyclohexyl]methoxy]phenyl]ethyl]-methylphosphinic acid
CID 177151636
1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol
CID 58097643
[(2S)-2-cyclopropyl-2-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]ethyl]-ethylphosphinic acid
CID 167176174
(2S,3R)-3-hydroxy-3-[3-[[3-(3-methoxyphenyl)cyclopentyl]methoxy]phenyl]-2-methylpropanoic acid
CID 118301937
[(2S)-1-cyclopropyl-2-fluoro-1-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propan-2-yl]phosphonic acid
CID 167176194
(1R)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol;ethane
CID 143785909
[(2S)-2-cyclopropyl-2-[3-[[4-[(1E,3E)-4-fluoro-1-methoxy-1-(methylideneamino)penta-1,3-dien-3-yl]cyclohexyl]methoxy]phenyl]ethyl]-methylphosphinic acid
CID 167176176
1-(3-cyclobutylphenyl)-2-(4-methoxyphenyl)ethanol
CID 114602177
1-[3-(oxan-4-ylmethoxy)phenyl]propan-1-ol
CID 142795569
(4S)-4-cyclopropyl-4-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]butan-2-one
CID 157291799
(2S,3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propanoic acid
CID 155516498
(1S,2S)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propane-1,2-diol
CID 58027593

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[3-[[4-(5-cyclobutyl-2-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-hydroxyethyl]-methylphosphinic acid?
The IUPAC name of [(2S)-2-[3-[[4-(5-cyclobutyl-2-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-hydroxyethyl]-methylphosphinic acid (CID 177151546) is [(2S)-2-[3-[[4-(5-cyclobutyl-2-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-hydroxyethyl]-methylphosphinic acid.
What is the SMILES notation for [(2S)-2-[3-[[4-(5-cyclobutyl-2-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-hydroxyethyl]-methylphosphinic acid?
The canonical SMILES for [(2S)-2-[3-[[4-(5-cyclobutyl-2-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-hydroxyethyl]-methylphosphinic acid is COc1ccc(C2CCC2)cc1C1CCC(COc2cccc([C@H](O)CP(C)(=O)O)c2)CC1.
What is the InChIKey of [(2S)-2-[3-[[4-(5-cyclobutyl-2-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-hydroxyethyl]-methylphosphinic acid?
The InChIKey is PYNMNOSAMBZEMP-YBFPRZSNSA-N. The full InChI is InChI=1S/C27H37O5P/c1-31-27-14-13-22(20-5-3-6-20)16-25(27)21-11-9-19(10-12-21)17-32-24-8-4-7-23(15-24)26(28)18-33(2,29)30/h4,7-8,13-16,19-21,26,28H,3,5-6,9-12,17-18H2,1-2H3,(H,29,30)/t19?,21?,26-/m1/s1.
What are the key properties of [(2S)-2-[3-[[4-(5-cyclobutyl-2-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-hydroxyethyl]-methylphosphinic acid?
[(2S)-2-[3-[[4-(5-cyclobutyl-2-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-hydroxyethyl]-methylphosphinic acid has a molecular weight of 472.56 g/mol, XLogP of 6.25, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[3-[[4-(5-cyclobutyl-2-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-hydroxyethyl]-methylphosphinic acid is sourced from PubChem (CID 177151546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).