[(Z)-3-fluoro-2-(methoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxy-diphenylsilyl]oxyhex-3-enyl] benzoate

C31H36FNO6Si — CID 172686646

IUPAC[(Z)-3-fluoro-2-(methoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxy-diphenylsilyl]oxyhex-3-enyl] benzoate
SMILESCOC(=O)NC(COC(=O)c1ccccc1)/C(F)=C/CCO[Si](OC(C)(C)C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H36FNO6Si/c1-31(2,3)39-40(25-17-10-6-11-18-25,26-19-12-7-13-20-26)38-22-14-21-27(32)28(33-30(35)36-4)23-37-29(34)24-15-8-5-9-16-24/h5-13,15-21,28H,14,22-23H2,1-4H3,(H,33,35)/b27-21-
InChIKeyBCWAXVQUFAKLBK-MEFGMAGPSA-N
MW565.71 g/mol
LogP4.90
Rot. Bonds12

About [(Z)-3-fluoro-2-(methoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxy-diphenylsilyl]oxyhex-3-enyl] benzoate

[(Z)-3-fluoro-2-(methoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxy-diphenylsilyl]oxyhex-3-enyl] benzoate (PubChem CID 172686646) has the molecular formula C31H36FNO6Si and a molecular weight of 565.71 g/mol. Its IUPAC name is [(Z)-3-fluoro-2-(methoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxy-diphenylsilyl]oxyhex-3-enyl] benzoate.

Molecular Properties

Compound Name[(Z)-3-fluoro-2-(methoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxy-diphenylsilyl]oxyhex-3-enyl] benzoate
PubChem CID172686646
Molecular FormulaC31H36FNO6Si
Molecular Weight565.71 g/mol
Exact Mass565.23
IUPAC Name[(Z)-3-fluoro-2-(methoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxy-diphenylsilyl]oxyhex-3-enyl] benzoate
SMILESCOC(=O)NC(COC(=O)c1ccccc1)/C(F)=C/CCO[Si](OC(C)(C)C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H36FNO6Si/c1-31(2,3)39-40(25-17-10-6-11-18-25,26-19-12-7-13-20-26)38-22-14-21-27(32)28(33-30(35)36-4)23-37-29(34)24-15-8-5-9-16-24/h5-13,15-21,28H,14,22-23H2,1-4H3,(H,33,35)/b27-21-
InChIKeyBCWAXVQUFAKLBK-MEFGMAGPSA-N
XLogP4.90
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.71
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(Z)-3-fluoro-2-(methoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxy-diphenylsilyl]oxyhex-3-enyl] benzoate?
The IUPAC name of [(Z)-3-fluoro-2-(methoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxy-diphenylsilyl]oxyhex-3-enyl] benzoate (CID 172686646) is [(Z)-3-fluoro-2-(methoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxy-diphenylsilyl]oxyhex-3-enyl] benzoate.
What is the SMILES notation for [(Z)-3-fluoro-2-(methoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxy-diphenylsilyl]oxyhex-3-enyl] benzoate?
The canonical SMILES for [(Z)-3-fluoro-2-(methoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxy-diphenylsilyl]oxyhex-3-enyl] benzoate is COC(=O)NC(COC(=O)c1ccccc1)/C(F)=C/CCO[Si](OC(C)(C)C)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(Z)-3-fluoro-2-(methoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxy-diphenylsilyl]oxyhex-3-enyl] benzoate?
The InChIKey is BCWAXVQUFAKLBK-MEFGMAGPSA-N. The full InChI is InChI=1S/C31H36FNO6Si/c1-31(2,3)39-40(25-17-10-6-11-18-25,26-19-12-7-13-20-26)38-22-14-21-27(32)28(33-30(35)36-4)23-37-29(34)24-15-8-5-9-16-24/h5-13,15-21,28H,14,22-23H2,1-4H3,(H,33,35)/b27-21-.
What are the key properties of [(Z)-3-fluoro-2-(methoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxy-diphenylsilyl]oxyhex-3-enyl] benzoate?
[(Z)-3-fluoro-2-(methoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxy-diphenylsilyl]oxyhex-3-enyl] benzoate has a molecular weight of 565.71 g/mol, XLogP of 4.90, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-fluoro-2-(methoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxy-diphenylsilyl]oxyhex-3-enyl] benzoate is sourced from PubChem (CID 172686646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).