CID 177228157

C25H28N2O8PSi — CID 177228157

IUPAC—
SMILESCc1cc(-c2ccc(C#C[C@@H](COP(=O)(O)O)n3ccnc3[Si](C)O)cc2)ccc1O[C@@H]1COC[C@H]1O
InChIInChI=1S/C25H28N2O8PSi/c1-17-13-20(8-10-23(17)35-24-16-33-15-22(24)28)19-6-3-18(4-7-19)5-9-21(14-34-36(29,30)31)27-12-11-26-25(27)37(2)32/h3-4,6-8,10-13,21-22,24,28,32H,14-16H2,1-2H3,(H2,29,30,31)/t21-,22+,24+/m0/s1
InChIKeyBRFZDSQWKFGJEQ-WMTXJRDZSA-N
MW543.57 g/mol
LogP1.52
Rot. Bonds8

About CID 177228157

CID 177228157 (PubChem CID 177228157) has the molecular formula C25H28N2O8PSi and a molecular weight of 543.57 g/mol.

Molecular Properties

Compound NameCID 177228157
PubChem CID177228157
Molecular FormulaC25H28N2O8PSi
Molecular Weight543.57 g/mol
Exact Mass543.14
IUPAC Name—
SMILESCc1cc(-c2ccc(C#C[C@@H](COP(=O)(O)O)n3ccnc3[Si](C)O)cc2)ccc1O[C@@H]1COC[C@H]1O
InChIInChI=1S/C25H28N2O8PSi/c1-17-13-20(8-10-23(17)35-24-16-33-15-22(24)28)19-6-3-18(4-7-19)5-9-21(14-34-36(29,30)31)27-12-11-26-25(27)37(2)32/h3-4,6-8,10-13,21-22,24,28,32H,14-16H2,1-2H3,(H2,29,30,31)/t21-,22+,24+/m0/s1
InChIKeyBRFZDSQWKFGJEQ-WMTXJRDZSA-N
XLogP1.52
TPSA143.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.57
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-[3-fluoro-4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]propane-1,2-diol
CID 167184651
(3R)-4-[2-fluoro-4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]oxolan-3-ol
CID 170792253
4-[2-fluoro-4-[4-[(E)-4-hydroxy-3-[2-(1-hydroxyethyl)imidazol-1-yl]but-1-enyl]phenyl]phenoxy]oxolan-3-ol
CID 170792254
(3S)-2,2-difluoro-4-[4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]oxolan-3-ol
CID 170792262
(4S)-4-[2-fluoro-4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]oxolan-3-ol
CID 170792264
4-[3-fluoro-4-[4-[(E)-4-hydroxy-3-[2-(1-hydroxyethyl)imidazol-1-yl]but-1-enyl]phenyl]phenoxy]oxolan-3-ol
CID 170792288
(E)-4-[4-[4-[(3S)-5,5-difluorooxolan-3-yl]oxyphenyl]phenyl]-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-en-1-ol
CID 170792289
(E)-4-[4-[4-[(3S)-2,2-difluorooxolan-3-yl]oxyphenyl]phenyl]-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-en-1-ol
CID 170792305
(3R)-5,5-difluoro-4-[4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]oxolan-3-ol
CID 170792313
2,2-difluoro-4-[4-[4-[(E)-4-hydroxy-3-[2-(1-hydroxyethyl)imidazol-1-yl]but-1-enyl]phenyl]phenoxy]oxolan-3-ol
CID 170792327
(3R)-4-[3-fluoro-4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]oxolan-3-ol
CID 170792346
5,5-difluoro-4-[4-[4-[(E)-4-hydroxy-3-[2-(1-hydroxyethyl)imidazol-1-yl]but-1-enyl]phenyl]phenoxy]oxolan-3-ol
CID 170792350

Frequently Asked Questions

What is the IUPAC name of CID 177228157?
The IUPAC name of CID 177228157 (CID 177228157) is not available.
What is the SMILES notation for CID 177228157?
The canonical SMILES for CID 177228157 is Cc1cc(-c2ccc(C#C[C@@H](COP(=O)(O)O)n3ccnc3[Si](C)O)cc2)ccc1O[C@@H]1COC[C@H]1O.
What is the InChIKey of CID 177228157?
The InChIKey is BRFZDSQWKFGJEQ-WMTXJRDZSA-N. The full InChI is InChI=1S/C25H28N2O8PSi/c1-17-13-20(8-10-23(17)35-24-16-33-15-22(24)28)19-6-3-18(4-7-19)5-9-21(14-34-36(29,30)31)27-12-11-26-25(27)37(2)32/h3-4,6-8,10-13,21-22,24,28,32H,14-16H2,1-2H3,(H2,29,30,31)/t21-,22+,24+/m0/s1.
What are the key properties of CID 177228157?
CID 177228157 has a molecular weight of 543.57 g/mol, XLogP of 1.52, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177228157 is sourced from PubChem (CID 177228157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).