[(2S)-2-cyclopropyl-2-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]ethyl]-ethylphosphinic acid

C27H36FO4P — CID 167176174

IUPAC[(2S)-2-cyclopropyl-2-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]ethyl]-ethylphosphinic acid
SMILESCCP(=O)(O)C[C@H](c1cccc(OCC2CCC(c3cc(OC)ccc3F)CC2)c1)C1CC1
InChIInChI=1S/C27H36FO4P/c1-3-33(29,30)18-26(21-11-12-21)22-5-4-6-24(15-22)32-17-19-7-9-20(10-8-19)25-16-23(31-2)13-14-27(25)28/h4-6,13-16,19-21,26H,3,7-12,17-18H2,1-2H3,(H,29,30)/t19?,20?,26-/m0/s1
InChIKeyIFRPQHZQNFASCJ-SALGDXJJSA-N
MW474.55 g/mol
LogP6.97
Rot. Bonds10

About [(2S)-2-cyclopropyl-2-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]ethyl]-ethylphosphinic acid

[(2S)-2-cyclopropyl-2-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]ethyl]-ethylphosphinic acid (PubChem CID 167176174) has the molecular formula C27H36FO4P and a molecular weight of 474.55 g/mol. Its IUPAC name is [(2S)-2-cyclopropyl-2-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]ethyl]-ethylphosphinic acid.

Molecular Properties

Compound Name[(2S)-2-cyclopropyl-2-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]ethyl]-ethylphosphinic acid
PubChem CID167176174
Molecular FormulaC27H36FO4P
Molecular Weight474.55 g/mol
Exact Mass474.23
IUPAC Name[(2S)-2-cyclopropyl-2-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]ethyl]-ethylphosphinic acid
SMILESCCP(=O)(O)C[C@H](c1cccc(OCC2CCC(c3cc(OC)ccc3F)CC2)c1)C1CC1
InChIInChI=1S/C27H36FO4P/c1-3-33(29,30)18-26(21-11-12-21)22-5-4-6-24(15-22)32-17-19-7-9-20(10-8-19)25-16-23(31-2)13-14-27(25)28/h4-6,13-16,19-21,26H,3,7-12,17-18H2,1-2H3,(H,29,30)/t19?,20?,26-/m0/s1
InChIKeyIFRPQHZQNFASCJ-SALGDXJJSA-N
XLogP6.97
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.55
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2S)-2-cyclopropyl-2-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]ethyl]-ethylphosphinic acid with MolForge

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Launch Full Analysis

Related Compounds

(4S)-4-cyclopropyl-4-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]butan-2-one
CID 157291799
[(2S)-1-cyclopropyl-2-fluoro-1-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propan-2-yl]phosphonic acid
CID 167176194
(2S,3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propanoic acid
CID 155516498
(3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-methylpropanoic acid;sulfane
CID 157238722
(3R)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]butanenitrile
CID 142337629
(3R)-3-cyclopropyl-3-[2-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-4-pyridinyl]propanoic acid
CID 134465907
(3S)-3-cyclopropyl-3-[2-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-4-pyridinyl]propanoic acid;(3R)-3-cyclopropyl-3-[2-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-4-pyridinyl]propanoic acid
CID 158870116
3-[3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 146351184
(3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methylamino]phenyl]propanoic acid;sulfane
CID 159837285
[(2S)-2-hydroxy-2-[3-[[4-(5-methoxy-2-piperidin-1-ylphenyl)cyclohexyl]methoxy]phenyl]ethyl]-methylphosphinic acid
CID 177151636
(2R,3S)-3-[3-[[4-(2-chloro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoic acid
CID 134465914
(3S)-3-cyclopropyl-3-[3-[(E)-2-[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]ethenyl]phenyl]propanoic acid
CID 134465820

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-cyclopropyl-2-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]ethyl]-ethylphosphinic acid?
The IUPAC name of [(2S)-2-cyclopropyl-2-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]ethyl]-ethylphosphinic acid (CID 167176174) is [(2S)-2-cyclopropyl-2-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]ethyl]-ethylphosphinic acid.
What is the SMILES notation for [(2S)-2-cyclopropyl-2-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]ethyl]-ethylphosphinic acid?
The canonical SMILES for [(2S)-2-cyclopropyl-2-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]ethyl]-ethylphosphinic acid is CCP(=O)(O)C[C@H](c1cccc(OCC2CCC(c3cc(OC)ccc3F)CC2)c1)C1CC1.
What is the InChIKey of [(2S)-2-cyclopropyl-2-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]ethyl]-ethylphosphinic acid?
The InChIKey is IFRPQHZQNFASCJ-SALGDXJJSA-N. The full InChI is InChI=1S/C27H36FO4P/c1-3-33(29,30)18-26(21-11-12-21)22-5-4-6-24(15-22)32-17-19-7-9-20(10-8-19)25-16-23(31-2)13-14-27(25)28/h4-6,13-16,19-21,26H,3,7-12,17-18H2,1-2H3,(H,29,30)/t19?,20?,26-/m0/s1.
What are the key properties of [(2S)-2-cyclopropyl-2-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]ethyl]-ethylphosphinic acid?
[(2S)-2-cyclopropyl-2-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]ethyl]-ethylphosphinic acid has a molecular weight of 474.55 g/mol, XLogP of 6.97, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-cyclopropyl-2-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]ethyl]-ethylphosphinic acid is sourced from PubChem (CID 167176174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).