2,6-ditert-butyl-4-methylpyridine;2-[2-[4-(diethylamino)phenyl]quinolin-3-yl]oxy-3-fluoropropan-1-ol;N,N-diethyl-4-[3-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl]aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-fluoro-3-phenylmethoxypropan-2-ol;3-(1-fluoro-3-phenylmethoxypropan-2-yl)oxy-1H-quinolin-2-one;[3-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl] trifluoromethanesulfonate;3-hydroxy-1H-quinolin-2-one;methane

C147H192BF8N9O18S — CID 161423185

IUPAC2,6-ditert-butyl-4-methylpyridine;2-[2-[4-(diethylamino)phenyl]quinolin-3-yl]oxy-3-fluoropropan-1-ol;N,N-diethyl-4-[3-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl]aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-fluoro-3-phenylmethoxypropan-2-ol;3-(1-fluoro-3-phenylmethoxypropan-2-yl)oxy-1H-quinolin-2-one;[3-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl] trifluoromethanesulfonate;3-hydroxy-1H-quinolin-2-one;methane
SMILESC.C.C.C.C.C.C.C.CCN(CC)c1ccc(-c2nc3ccccc3cc2OC(CF)COCc2ccccc2)cc1.CCN(CC)c1ccc(-c2nc3ccccc3cc2OC(CO)CF)cc1.CCN(CC)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.Cc1cc(C(C)(C)C)nc(C(C)(C)C)c1.O=S(=O)(Oc1nc2ccccc2cc1OC(CF)COCc1ccccc1)C(F)(F)F.O=c1[nH]c2ccccc2cc1O.O=c1[nH]c2ccccc2cc1OC(CF)COCc1ccccc1.OC(CF)COCc1ccccc1
InChIInChI=1S/C29H31FN2O2.C22H25FN2O2.C20H17F4NO5S.C19H18FNO3.C16H26BNO2.C14H23N.C10H13FO2.C9H7NO2.8CH4/c1-3-32(4-2)25-16-14-23(15-17-25)29-28(18-24-12-8-9-13-27(24)31-29)34-26(19-30)21-33-20-22-10-6-5-7-11-22;1-3-25(4-2)18-11-9-16(10-12-18)22-21(27-19(14-23)15-26)13-17-7-5-6-8-20(17)24-22;21-11-16(13-28-12-14-6-2-1-3-7-14)29-18-10-15-8-4-5-9-17(15)25-19(18)30-31(26,27)20(22,23)24;20-11-16(13-23-12-14-6-2-1-3-7-14)24-18-10-15-8-4-5-9-17(15)21-19(18)22;1-7-18(8-2)14-11-9-13(10-12-14)17-19-15(3,4)16(5,6)20-17;1-10-8-11(13(2,3)4)15-12(9-10)14(5,6)7;11-6-10(12)8-13-7-9-4-2-1-3-5-9;11-8-5-6-3-1-2-4-7(6)10-9(8)12;;;;;;;;/h5-18,26H,3-4,19-21H2,1-2H3;5-13,19,26H,3-4,14-15H2,1-2H3;1-10,16H,11-13H2;1-10,16H,11-13H2,(H,21,22);9-12H,7-8H2,1-6H3;8-9H,1-7H3;1-5,10,12H,6-8H2;1-5,11H,(H,10,12);8*1H4
InChIKeyVWZVHTQTPCDLBL-UHFFFAOYSA-N
MW2568.06 g/mol
LogP33.67
Rot. Bonds44

About 2,6-ditert-butyl-4-methylpyridine;2-[2-[4-(diethylamino)phenyl]quinolin-3-yl]oxy-3-fluoropropan-1-ol;N,N-diethyl-4-[3-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl]aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-fluoro-3-phenylmethoxypropan-2-ol;3-(1-fluoro-3-phenylmethoxypropan-2-yl)oxy-1H-quinolin-2-one;[3-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl] trifluoromethanesulfonate;3-hydroxy-1H-quinolin-2-one;methane

2,6-ditert-butyl-4-methylpyridine;2-[2-[4-(diethylamino)phenyl]quinolin-3-yl]oxy-3-fluoropropan-1-ol;N,N-diethyl-4-[3-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl]aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-fluoro-3-phenylmethoxypropan-2-ol;3-(1-fluoro-3-phenylmethoxypropan-2-yl)oxy-1H-quinolin-2-one;[3-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl] trifluoromethanesulfonate;3-hydroxy-1H-quinolin-2-one;methane (PubChem CID 161423185) has the molecular formula C147H192BF8N9O18S and a molecular weight of 2568.06 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-methylpyridine;2-[2-[4-(diethylamino)phenyl]quinolin-3-yl]oxy-3-fluoropropan-1-ol;N,N-diethyl-4-[3-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl]aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-fluoro-3-phenylmethoxypropan-2-ol;3-(1-fluoro-3-phenylmethoxypropan-2-yl)oxy-1H-quinolin-2-one;[3-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl] trifluoromethanesulfonate;3-hydroxy-1H-quinolin-2-one;methane.

Molecular Properties

Compound Name2,6-ditert-butyl-4-methylpyridine;2-[2-[4-(diethylamino)phenyl]quinolin-3-yl]oxy-3-fluoropropan-1-ol;N,N-diethyl-4-[3-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl]aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-fluoro-3-phenylmethoxypropan-2-ol;3-(1-fluoro-3-phenylmethoxypropan-2-yl)oxy-1H-quinolin-2-one;[3-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl] trifluoromethanesulfonate;3-hydroxy-1H-quinolin-2-one;methane
PubChem CID161423185
Molecular FormulaC147H192BF8N9O18S
Molecular Weight2568.06 g/mol
Exact Mass2566.41
IUPAC Name2,6-ditert-butyl-4-methylpyridine;2-[2-[4-(diethylamino)phenyl]quinolin-3-yl]oxy-3-fluoropropan-1-ol;N,N-diethyl-4-[3-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl]aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-fluoro-3-phenylmethoxypropan-2-ol;3-(1-fluoro-3-phenylmethoxypropan-2-yl)oxy-1H-quinolin-2-one;[3-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl] trifluoromethanesulfonate;3-hydroxy-1H-quinolin-2-one;methane
SMILESC.C.C.C.C.C.C.C.CCN(CC)c1ccc(-c2nc3ccccc3cc2OC(CF)COCc2ccccc2)cc1.CCN(CC)c1ccc(-c2nc3ccccc3cc2OC(CO)CF)cc1.CCN(CC)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.Cc1cc(C(C)(C)C)nc(C(C)(C)C)c1.O=S(=O)(Oc1nc2ccccc2cc1OC(CF)COCc1ccccc1)C(F)(F)F.O=c1[nH]c2ccccc2cc1O.O=c1[nH]c2ccccc2cc1OC(CF)COCc1ccccc1.OC(CF)COCc1ccccc1
InChIInChI=1S/C29H31FN2O2.C22H25FN2O2.C20H17F4NO5S.C19H18FNO3.C16H26BNO2.C14H23N.C10H13FO2.C9H7NO2.8CH4/c1-3-32(4-2)25-16-14-23(15-17-25)29-28(18-24-12-8-9-13-27(24)31-29)34-26(19-30)21-33-20-22-10-6-5-7-11-22;1-3-25(4-2)18-11-9-16(10-12-18)22-21(27-19(14-23)15-26)13-17-7-5-6-8-20(17)24-22;21-11-16(13-28-12-14-6-2-1-3-7-14)29-18-10-15-8-4-5-9-17(15)25-19(18)30-31(26,27)20(22,23)24;20-11-16(13-23-12-14-6-2-1-3-7-14)24-18-10-15-8-4-5-9-17(15)21-19(18)22;1-7-18(8-2)14-11-9-13(10-12-14)17-19-15(3,4)16(5,6)20-17;1-10-8-11(13(2,3)4)15-12(9-10)14(5,6)7;11-6-10(12)8-13-7-9-4-2-1-3-5-9;11-8-5-6-3-1-2-4-7(6)10-9(8)12;;;;;;;;/h5-18,26H,3-4,19-21H2,1-2H3;5-13,19,26H,3-4,14-15H2,1-2H3;1-10,16H,11-13H2;1-10,16H,11-13H2,(H,21,22);9-12H,7-8H2,1-6H3;8-9H,1-7H3;1-5,10,12H,6-8H2;1-5,11H,(H,10,12);8*1H4
InChIKeyVWZVHTQTPCDLBL-UHFFFAOYSA-N
XLogP33.67
TPSA323.36 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds44
Heavy Atoms184
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002568.06
LogP ≤ 533.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 2,6-ditert-butyl-4-methylpyridine;2-[2-[4-(diethylamino)phenyl]quinolin-3-yl]oxy-3-fluoropropan-1-ol;N,N-diethyl-4-[3-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl]aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-fluoro-3-phenylmethoxypropan-2-ol;3-(1-fluoro-3-phenylmethoxypropan-2-yl)oxy-1H-quinolin-2-one;[3-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl] trifluoromethanesulfonate;3-hydroxy-1H-quinolin-2-one;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-methylpyridine;2-[2-[4-(diethylamino)phenyl]quinolin-3-yl]oxy-3-fluoropropan-1-ol;N,N-diethyl-4-[3-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl]aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-fluoro-3-phenylmethoxypropan-2-ol;3-(1-fluoro-3-phenylmethoxypropan-2-yl)oxy-1H-quinolin-2-one;[3-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl] trifluoromethanesulfonate;3-hydroxy-1H-quinolin-2-one;methane?
The IUPAC name of 2,6-ditert-butyl-4-methylpyridine;2-[2-[4-(diethylamino)phenyl]quinolin-3-yl]oxy-3-fluoropropan-1-ol;N,N-diethyl-4-[3-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl]aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-fluoro-3-phenylmethoxypropan-2-ol;3-(1-fluoro-3-phenylmethoxypropan-2-yl)oxy-1H-quinolin-2-one;[3-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl] trifluoromethanesulfonate;3-hydroxy-1H-quinolin-2-one;methane (CID 161423185) is 2,6-ditert-butyl-4-methylpyridine;2-[2-[4-(diethylamino)phenyl]quinolin-3-yl]oxy-3-fluoropropan-1-ol;N,N-diethyl-4-[3-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl]aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-fluoro-3-phenylmethoxypropan-2-ol;3-(1-fluoro-3-phenylmethoxypropan-2-yl)oxy-1H-quinolin-2-one;[3-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl] trifluoromethanesulfonate;3-hydroxy-1H-quinolin-2-one;methane.
What is the SMILES notation for 2,6-ditert-butyl-4-methylpyridine;2-[2-[4-(diethylamino)phenyl]quinolin-3-yl]oxy-3-fluoropropan-1-ol;N,N-diethyl-4-[3-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl]aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-fluoro-3-phenylmethoxypropan-2-ol;3-(1-fluoro-3-phenylmethoxypropan-2-yl)oxy-1H-quinolin-2-one;[3-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl] trifluoromethanesulfonate;3-hydroxy-1H-quinolin-2-one;methane?
The canonical SMILES for 2,6-ditert-butyl-4-methylpyridine;2-[2-[4-(diethylamino)phenyl]quinolin-3-yl]oxy-3-fluoropropan-1-ol;N,N-diethyl-4-[3-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl]aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-fluoro-3-phenylmethoxypropan-2-ol;3-(1-fluoro-3-phenylmethoxypropan-2-yl)oxy-1H-quinolin-2-one;[3-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl] trifluoromethanesulfonate;3-hydroxy-1H-quinolin-2-one;methane is C.C.C.C.C.C.C.C.CCN(CC)c1ccc(-c2nc3ccccc3cc2OC(CF)COCc2ccccc2)cc1.CCN(CC)c1ccc(-c2nc3ccccc3cc2OC(CO)CF)cc1.CCN(CC)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.Cc1cc(C(C)(C)C)nc(C(C)(C)C)c1.O=S(=O)(Oc1nc2ccccc2cc1OC(CF)COCc1ccccc1)C(F)(F)F.O=c1[nH]c2ccccc2cc1O.O=c1[nH]c2ccccc2cc1OC(CF)COCc1ccccc1.OC(CF)COCc1ccccc1.
What is the InChIKey of 2,6-ditert-butyl-4-methylpyridine;2-[2-[4-(diethylamino)phenyl]quinolin-3-yl]oxy-3-fluoropropan-1-ol;N,N-diethyl-4-[3-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl]aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-fluoro-3-phenylmethoxypropan-2-ol;3-(1-fluoro-3-phenylmethoxypropan-2-yl)oxy-1H-quinolin-2-one;[3-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl] trifluoromethanesulfonate;3-hydroxy-1H-quinolin-2-one;methane?
The InChIKey is VWZVHTQTPCDLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN2O2.C22H25FN2O2.C20H17F4NO5S.C19H18FNO3.C16H26BNO2.C14H23N.C10H13FO2.C9H7NO2.8CH4/c1-3-32(4-2)25-16-14-23(15-17-25)29-28(18-24-12-8-9-13-27(24)31-29)34-26(19-30)21-33-20-22-10-6-5-7-11-22;1-3-25(4-2)18-11-9-16(10-12-18)22-21(27-19(14-23)15-26)13-17-7-5-6-8-20(17)24-22;21-11-16(13-28-12-14-6-2-1-3-7-14)29-18-10-15-8-4-5-9-17(15)25-19(18)30-31(26,27)20(22,23)24;20-11-16(13-23-12-14-6-2-1-3-7-14)24-18-10-15-8-4-5-9-17(15)21-19(18)22;1-7-18(8-2)14-11-9-13(10-12-14)17-19-15(3,4)16(5,6)20-17;1-10-8-11(13(2,3)4)15-12(9-10)14(5,6)7;11-6-10(12)8-13-7-9-4-2-1-3-5-9;11-8-5-6-3-1-2-4-7(6)10-9(8)12;;;;;;;;/h5-18,26H,3-4,19-21H2,1-2H3;5-13,19,26H,3-4,14-15H2,1-2H3;1-10,16H,11-13H2;1-10,16H,11-13H2,(H,21,22);9-12H,7-8H2,1-6H3;8-9H,1-7H3;1-5,10,12H,6-8H2;1-5,11H,(H,10,12);8*1H4.
What are the key properties of 2,6-ditert-butyl-4-methylpyridine;2-[2-[4-(diethylamino)phenyl]quinolin-3-yl]oxy-3-fluoropropan-1-ol;N,N-diethyl-4-[3-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl]aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-fluoro-3-phenylmethoxypropan-2-ol;3-(1-fluoro-3-phenylmethoxypropan-2-yl)oxy-1H-quinolin-2-one;[3-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl] trifluoromethanesulfonate;3-hydroxy-1H-quinolin-2-one;methane?
2,6-ditert-butyl-4-methylpyridine;2-[2-[4-(diethylamino)phenyl]quinolin-3-yl]oxy-3-fluoropropan-1-ol;N,N-diethyl-4-[3-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl]aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-fluoro-3-phenylmethoxypropan-2-ol;3-(1-fluoro-3-phenylmethoxypropan-2-yl)oxy-1H-quinolin-2-one;[3-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl] trifluoromethanesulfonate;3-hydroxy-1H-quinolin-2-one;methane has a molecular weight of 2568.06 g/mol, XLogP of 33.67, 44 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-methylpyridine;2-[2-[4-(diethylamino)phenyl]quinolin-3-yl]oxy-3-fluoropropan-1-ol;N,N-diethyl-4-[3-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl]aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-fluoro-3-phenylmethoxypropan-2-ol;3-(1-fluoro-3-phenylmethoxypropan-2-yl)oxy-1H-quinolin-2-one;[3-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl] trifluoromethanesulfonate;3-hydroxy-1H-quinolin-2-one;methane is sourced from PubChem (CID 161423185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).