2-[tert-butyl(dimethyl)silyl]oxy-3-fluoropropan-1-ol;2-[4-(diethylamino)phenyl]quinolin-8-ol;bis(1-[2-[4-(diethylamino)phenyl]quinolin-8-yl]oxy-3-fluoropropan-2-ol);methane

C77H111F3N6O7Si — CID 158525656

IUPAC2-[tert-butyl(dimethyl)silyl]oxy-3-fluoropropan-1-ol;2-[4-(diethylamino)phenyl]quinolin-8-ol;bis(1-[2-[4-(diethylamino)phenyl]quinolin-8-yl]oxy-3-fluoropropan-2-ol);methane
SMILESC.C.C.C.C.CC(C)(C)[Si](C)(C)OC(CO)CF.CCN(CC)c1ccc(-c2ccc3cccc(O)c3n2)cc1.CCN(CC)c1ccc(-c2ccc3cccc(OCC(O)CF)c3n2)cc1.CCN(CC)c1ccc(-c2ccc3cccc(OCC(O)CF)c3n2)cc1
InChIInChI=1S/2C22H25FN2O2.C19H20N2O.C9H21FO2Si.5CH4/c2*1-3-25(4-2)18-11-8-16(9-12-18)20-13-10-17-6-5-7-21(22(17)24-20)27-15-19(26)14-23;1-3-21(4-2)16-11-8-14(9-12-16)17-13-10-15-6-5-7-18(22)19(15)20-17;1-9(2,3)13(4,5)12-8(6-10)7-11;;;;;/h2*5-13,19,26H,3-4,14-15H2,1-2H3;5-13,22H,3-4H2,1-2H3;8,11H,6-7H2,1-5H3;5*1H4
InChIKeyHMTGCGPKTNTMCR-UHFFFAOYSA-N
MW1317.85 g/mol
LogP18.89
Rot. Bonds24

About 2-[tert-butyl(dimethyl)silyl]oxy-3-fluoropropan-1-ol;2-[4-(diethylamino)phenyl]quinolin-8-ol;bis(1-[2-[4-(diethylamino)phenyl]quinolin-8-yl]oxy-3-fluoropropan-2-ol);methane

2-[tert-butyl(dimethyl)silyl]oxy-3-fluoropropan-1-ol;2-[4-(diethylamino)phenyl]quinolin-8-ol;bis(1-[2-[4-(diethylamino)phenyl]quinolin-8-yl]oxy-3-fluoropropan-2-ol);methane (PubChem CID 158525656) has the molecular formula C77H111F3N6O7Si and a molecular weight of 1317.85 g/mol. Its IUPAC name is 2-[tert-butyl(dimethyl)silyl]oxy-3-fluoropropan-1-ol;2-[4-(diethylamino)phenyl]quinolin-8-ol;bis(1-[2-[4-(diethylamino)phenyl]quinolin-8-yl]oxy-3-fluoropropan-2-ol);methane.

Molecular Properties

Compound Name2-[tert-butyl(dimethyl)silyl]oxy-3-fluoropropan-1-ol;2-[4-(diethylamino)phenyl]quinolin-8-ol;bis(1-[2-[4-(diethylamino)phenyl]quinolin-8-yl]oxy-3-fluoropropan-2-ol);methane
PubChem CID158525656
Molecular FormulaC77H111F3N6O7Si
Molecular Weight1317.85 g/mol
Exact Mass1316.82
IUPAC Name2-[tert-butyl(dimethyl)silyl]oxy-3-fluoropropan-1-ol;2-[4-(diethylamino)phenyl]quinolin-8-ol;bis(1-[2-[4-(diethylamino)phenyl]quinolin-8-yl]oxy-3-fluoropropan-2-ol);methane
SMILESC.C.C.C.C.CC(C)(C)[Si](C)(C)OC(CO)CF.CCN(CC)c1ccc(-c2ccc3cccc(O)c3n2)cc1.CCN(CC)c1ccc(-c2ccc3cccc(OCC(O)CF)c3n2)cc1.CCN(CC)c1ccc(-c2ccc3cccc(OCC(O)CF)c3n2)cc1
InChIInChI=1S/2C22H25FN2O2.C19H20N2O.C9H21FO2Si.5CH4/c2*1-3-25(4-2)18-11-8-16(9-12-18)20-13-10-17-6-5-7-21(22(17)24-20)27-15-19(26)14-23;1-3-21(4-2)16-11-8-14(9-12-16)17-13-10-15-6-5-7-18(22)19(15)20-17;1-9(2,3)13(4,5)12-8(6-10)7-11;;;;;/h2*5-13,19,26H,3-4,14-15H2,1-2H3;5-13,22H,3-4H2,1-2H3;8,11H,6-7H2,1-5H3;5*1H4
InChIKeyHMTGCGPKTNTMCR-UHFFFAOYSA-N
XLogP18.89
TPSA157.00 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001317.85
LogP ≤ 518.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[tert-butyl(dimethyl)silyl]oxy-3-fluoropropan-1-ol;2-[4-(diethylamino)phenyl]quinolin-8-ol;bis(1-[2-[4-(diethylamino)phenyl]quinolin-8-yl]oxy-3-fluoropropan-2-ol);methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl(dimethyl)silyl]oxy-3-fluoropropan-1-ol;2-[4-(diethylamino)phenyl]quinolin-8-ol;bis(1-[2-[4-(diethylamino)phenyl]quinolin-8-yl]oxy-3-fluoropropan-2-ol);methane?
The IUPAC name of 2-[tert-butyl(dimethyl)silyl]oxy-3-fluoropropan-1-ol;2-[4-(diethylamino)phenyl]quinolin-8-ol;bis(1-[2-[4-(diethylamino)phenyl]quinolin-8-yl]oxy-3-fluoropropan-2-ol);methane (CID 158525656) is 2-[tert-butyl(dimethyl)silyl]oxy-3-fluoropropan-1-ol;2-[4-(diethylamino)phenyl]quinolin-8-ol;bis(1-[2-[4-(diethylamino)phenyl]quinolin-8-yl]oxy-3-fluoropropan-2-ol);methane.
What is the SMILES notation for 2-[tert-butyl(dimethyl)silyl]oxy-3-fluoropropan-1-ol;2-[4-(diethylamino)phenyl]quinolin-8-ol;bis(1-[2-[4-(diethylamino)phenyl]quinolin-8-yl]oxy-3-fluoropropan-2-ol);methane?
The canonical SMILES for 2-[tert-butyl(dimethyl)silyl]oxy-3-fluoropropan-1-ol;2-[4-(diethylamino)phenyl]quinolin-8-ol;bis(1-[2-[4-(diethylamino)phenyl]quinolin-8-yl]oxy-3-fluoropropan-2-ol);methane is C.C.C.C.C.CC(C)(C)[Si](C)(C)OC(CO)CF.CCN(CC)c1ccc(-c2ccc3cccc(O)c3n2)cc1.CCN(CC)c1ccc(-c2ccc3cccc(OCC(O)CF)c3n2)cc1.CCN(CC)c1ccc(-c2ccc3cccc(OCC(O)CF)c3n2)cc1.
What is the InChIKey of 2-[tert-butyl(dimethyl)silyl]oxy-3-fluoropropan-1-ol;2-[4-(diethylamino)phenyl]quinolin-8-ol;bis(1-[2-[4-(diethylamino)phenyl]quinolin-8-yl]oxy-3-fluoropropan-2-ol);methane?
The InChIKey is HMTGCGPKTNTMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H25FN2O2.C19H20N2O.C9H21FO2Si.5CH4/c2*1-3-25(4-2)18-11-8-16(9-12-18)20-13-10-17-6-5-7-21(22(17)24-20)27-15-19(26)14-23;1-3-21(4-2)16-11-8-14(9-12-16)17-13-10-15-6-5-7-18(22)19(15)20-17;1-9(2,3)13(4,5)12-8(6-10)7-11;;;;;/h2*5-13,19,26H,3-4,14-15H2,1-2H3;5-13,22H,3-4H2,1-2H3;8,11H,6-7H2,1-5H3;5*1H4.
What are the key properties of 2-[tert-butyl(dimethyl)silyl]oxy-3-fluoropropan-1-ol;2-[4-(diethylamino)phenyl]quinolin-8-ol;bis(1-[2-[4-(diethylamino)phenyl]quinolin-8-yl]oxy-3-fluoropropan-2-ol);methane?
2-[tert-butyl(dimethyl)silyl]oxy-3-fluoropropan-1-ol;2-[4-(diethylamino)phenyl]quinolin-8-ol;bis(1-[2-[4-(diethylamino)phenyl]quinolin-8-yl]oxy-3-fluoropropan-2-ol);methane has a molecular weight of 1317.85 g/mol, XLogP of 18.89, 24 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl(dimethyl)silyl]oxy-3-fluoropropan-1-ol;2-[4-(diethylamino)phenyl]quinolin-8-ol;bis(1-[2-[4-(diethylamino)phenyl]quinolin-8-yl]oxy-3-fluoropropan-2-ol);methane is sourced from PubChem (CID 158525656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).