[(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

C26H37FNO4P — CID 167176176

IUPAC[(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
SMILESC=N/C(=C\C(=C(/C)F)C1CCC(COc2cccc([C@@H](CP(C)(=O)O)C3CC3)c2)CC1)OC
InChIInChI=1S/C26H37FNO4P/c1-18(27)24(15-26(28-2)31-3)20-10-8-19(9-11-20)16-32-23-7-5-6-22(14-23)25(21-12-13-21)17-33(4,29)30/h5-7,14-15,19-21,25H,2,8-13,16-17H2,1,3-4H3,(H,29,30)/b24-18-,26-15+/t19?,20?,25-/m0/s1
InChIKeyRYNDGGWTYAWVCH-AZBZIGMKSA-N
MW477.56 g/mol
LogP6.70
Rot. Bonds11

About [(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

[(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 (PubChem CID 167176176) has the molecular formula C26H37FNO4P and a molecular weight of 477.56 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID167176176
Molecular FormulaC26H37FNO4P
Molecular Weight477.56 g/mol
Exact Mass477.24
IUPAC Name[(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
SMILESC=N/C(=C\C(=C(/C)F)C1CCC(COc2cccc([C@@H](CP(C)(=O)O)C3CC3)c2)CC1)OC
InChIInChI=1S/C26H37FNO4P/c1-18(27)24(15-26(28-2)31-3)20-10-8-19(9-11-20)16-32-23-7-5-6-22(14-23)25(21-12-13-21)17-33(4,29)30/h5-7,14-15,19-21,25H,2,8-13,16-17H2,1,3-4H3,(H,29,30)/b24-18-,26-15+/t19?,20?,25-/m0/s1
InChIKeyRYNDGGWTYAWVCH-AZBZIGMKSA-N
XLogP6.70
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-cyclopropyl-2-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]ethyl]-ethylphosphinic acid
CID 167176174
[(2S)-2-[3-[[4-(5-cyclobutyl-2-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-hydroxyethyl]-methylphosphinic acid
CID 177151546
(4S)-4-cyclopropyl-4-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]butan-2-one
CID 157291799
3-[3-(cyclopropylmethoxy)phenyl]butanal
CID 117311168
[(2S)-2-hydroxy-2-[3-[[4-(5-methoxy-2-piperidin-1-ylphenyl)cyclohexyl]methoxy]phenyl]ethyl]-methylphosphinic acid
CID 177151636
methyl (3S)-3-cyclopropyl-3-[3-(piperidin-3-ylmethoxy)phenyl]propanoate
CID 118301888
N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]ethyl]but-3-ene-1-sulfonamide
CID 135204065
[(2S)-1-cyclopropyl-2-fluoro-1-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propan-2-yl]phosphonic acid
CID 167176194
1-[3-(cyclohexylmethoxy)phenyl]-1-(dimethylamino)propan-2-one
CID 68859179
N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]propyl]but-3-ene-1-sulfonamide
CID 134541356
(2R)-2-[3-(cyclopropylmethoxy)phenyl]propan-1-amine
CID 143948375
3-[3-[[1-[2-(benzylcarbamoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 121294224

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=N/C(=C\C(=C(/C)F)C1CCC(COc2cccc([C@@H](CP(C)(=O)O)C3CC3)c2)CC1)OC.
What is the InChIKey of [(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?
The InChIKey is RYNDGGWTYAWVCH-AZBZIGMKSA-N. The full InChI is InChI=1S/C26H37FNO4P/c1-18(27)24(15-26(28-2)31-3)20-10-8-19(9-11-20)16-32-23-7-5-6-22(14-23)25(21-12-13-21)17-33(4,29)30/h5-7,14-15,19-21,25H,2,8-13,16-17H2,1,3-4H3,(H,29,30)/b24-18-,26-15+/t19?,20?,25-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 477.56 g/mol, XLogP of 6.70, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 167176176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).