[(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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).