1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;3-[4-[(E)-1-[4-(3-fluoro-2-hydroxypropoxy)phenyl]-2-phenylprop-1-enyl]phenoxy]-2-methylpropan-1-ol

C46H69FN2O8S — CID 159822014

IUPAC1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;3-[4-[(E)-1-[4-(3-fluoro-2-hydroxypropoxy)phenyl]-2-phenylprop-1-enyl]phenoxy]-2-methylpropan-1-ol
SMILESC/C(=C(/c1ccc(OCC(C)CO)cc1)c1ccc(OCC(O)CF)cc1)c1ccccc1.C=CC(=O)NC(C)(C)C.CC(C)(C)N1CC1.CC(C)(C)OS(C)(=O)=O
InChIInChI=1S/C28H31FO4.C7H13NO.C6H13N.C5H12O3S/c1-20(17-30)18-32-26-12-8-23(9-13-26)28(21(2)22-6-4-3-5-7-22)24-10-14-27(15-11-24)33-19-25(31)16-29;1-5-6(9)8-7(2,3)4;1-6(2,3)7-4-5-7;1-5(2,3)8-9(4,6)7/h3-15,20,25,30-31H,16-19H2,1-2H3;5H,1H2,2-4H3,(H,8,9);4-5H2,1-3H3;1-4H3/b28-21+;;;
InChIKeyNMIXWNPCHYAWJV-BFOWFUBKSA-N
MW829.13 g/mol
LogP8.33
Rot. Bonds13

About 1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;3-[4-[(E)-1-[4-(3-fluoro-2-hydroxypropoxy)phenyl]-2-phenylprop-1-enyl]phenoxy]-2-methylpropan-1-ol

1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;3-[4-[(E)-1-[4-(3-fluoro-2-hydroxypropoxy)phenyl]-2-phenylprop-1-enyl]phenoxy]-2-methylpropan-1-ol (PubChem CID 159822014) has the molecular formula C46H69FN2O8S and a molecular weight of 829.13 g/mol. Its IUPAC name is 1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;3-[4-[(E)-1-[4-(3-fluoro-2-hydroxypropoxy)phenyl]-2-phenylprop-1-enyl]phenoxy]-2-methylpropan-1-ol.

Molecular Properties

Compound Name1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;3-[4-[(E)-1-[4-(3-fluoro-2-hydroxypropoxy)phenyl]-2-phenylprop-1-enyl]phenoxy]-2-methylpropan-1-ol
PubChem CID159822014
Molecular FormulaC46H69FN2O8S
Molecular Weight829.13 g/mol
Exact Mass828.48
IUPAC Name1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;3-[4-[(E)-1-[4-(3-fluoro-2-hydroxypropoxy)phenyl]-2-phenylprop-1-enyl]phenoxy]-2-methylpropan-1-ol
SMILESC/C(=C(/c1ccc(OCC(C)CO)cc1)c1ccc(OCC(O)CF)cc1)c1ccccc1.C=CC(=O)NC(C)(C)C.CC(C)(C)N1CC1.CC(C)(C)OS(C)(=O)=O
InChIInChI=1S/C28H31FO4.C7H13NO.C6H13N.C5H12O3S/c1-20(17-30)18-32-26-12-8-23(9-13-26)28(21(2)22-6-4-3-5-7-22)24-10-14-27(15-11-24)33-19-25(31)16-29;1-5-6(9)8-7(2,3)4;1-6(2,3)7-4-5-7;1-5(2,3)8-9(4,6)7/h3-15,20,25,30-31H,16-19H2,1-2H3;5H,1H2,2-4H3,(H,8,9);4-5H2,1-3H3;1-4H3/b28-21+;;;
InChIKeyNMIXWNPCHYAWJV-BFOWFUBKSA-N
XLogP8.33
TPSA134.40 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.13
LogP ≤ 58.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;3-[4-[(E)-1-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]-2-phenylprop-1-enyl]phenoxy]-2-methylpropan-1-ol
CID 160581253
2-[2-[2-[4-[(E)-1-(4-butoxyphenyl)-2-phenylprop-1-enyl]phenoxy]ethoxy]ethoxy]ethanol;1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide
CID 159834176
1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;1-[4-[1-[4-(2-hydroxy-3-prop-2-ynoxypropoxy)phenyl]-2-methylprop-1-enyl]phenoxy]butan-2-ol
CID 159215359
1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;1-[4-[9-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]fluoren-9-yl]phenoxy]butan-2-ol
CID 161366224
hexakis(1-tert-butylaziridine);hexakis(tert-butyl methanesulfonate);hexakis(N-tert-butylprop-2-enamide);1-[4-[[4-(2-hydroxybutoxy)-3,5-dimethylphenyl]methyl]-2,6-dimethylphenoxy]hept-6-yn-2-ol;1-[4-[1-[4-(3-hydroxy-2-methylpropoxy)-3,5-dimethylphenyl]cyclohexyl]-2,6-dimethylphenoxy]hept-6-yn-2-ol;1-[4-[1-[4-(3-hydroxy-2-methylpropoxy)phenyl]cyclohexyl]phenoxy]hept-6-yn-2-ol;3-[4-[[4-(2-hydroxy-3-prop-2-ynoxypropoxy)-3,5-dimethylphenyl]methyl]-2,6-dimethylphenoxy]-2-methylpropan-1-ol;1-[4-[1-[4-(2-hydroxy-3-prop-2-ynoxypropoxy)phenyl]cyclohexyl]phenoxy]butan-2-ol;1-[4-[[4-(2-hydroxy-3-prop-2-ynoxypropoxy)phenyl]methyl]phenoxy]butan-2-ol
CID 161242992
azane;[2-[1-[4-[2-[3-[2-[4-[2,3-bis[(2-chloroacetyl)oxy]propoxy]phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]butan-2-yloxy]-2-oxoethyl]azanium;1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;chloride
CID 159735221
1-[4-[(E)-1-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]-2-phenylprop-1-enyl]phenoxy]butan-2-ol
CID 157198404
4-(3-fluoro-2-hydroxypropoxy)benzoic acid
CID 155165109
1-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 67847123
1-[4-(1,2-diphenylbut-1-enyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 67847126
(2R)-1-(aziridin-1-yl)-3-[4-[2-[4-[(2S)-3-fluoro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 121399577
4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]benzoic acid
CID 3151266

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;3-[4-[(E)-1-[4-(3-fluoro-2-hydroxypropoxy)phenyl]-2-phenylprop-1-enyl]phenoxy]-2-methylpropan-1-ol?
The IUPAC name of 1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;3-[4-[(E)-1-[4-(3-fluoro-2-hydroxypropoxy)phenyl]-2-phenylprop-1-enyl]phenoxy]-2-methylpropan-1-ol (CID 159822014) is 1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;3-[4-[(E)-1-[4-(3-fluoro-2-hydroxypropoxy)phenyl]-2-phenylprop-1-enyl]phenoxy]-2-methylpropan-1-ol.
What is the SMILES notation for 1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;3-[4-[(E)-1-[4-(3-fluoro-2-hydroxypropoxy)phenyl]-2-phenylprop-1-enyl]phenoxy]-2-methylpropan-1-ol?
The canonical SMILES for 1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;3-[4-[(E)-1-[4-(3-fluoro-2-hydroxypropoxy)phenyl]-2-phenylprop-1-enyl]phenoxy]-2-methylpropan-1-ol is C/C(=C(/c1ccc(OCC(C)CO)cc1)c1ccc(OCC(O)CF)cc1)c1ccccc1.C=CC(=O)NC(C)(C)C.CC(C)(C)N1CC1.CC(C)(C)OS(C)(=O)=O.
What is the InChIKey of 1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;3-[4-[(E)-1-[4-(3-fluoro-2-hydroxypropoxy)phenyl]-2-phenylprop-1-enyl]phenoxy]-2-methylpropan-1-ol?
The InChIKey is NMIXWNPCHYAWJV-BFOWFUBKSA-N. The full InChI is InChI=1S/C28H31FO4.C7H13NO.C6H13N.C5H12O3S/c1-20(17-30)18-32-26-12-8-23(9-13-26)28(21(2)22-6-4-3-5-7-22)24-10-14-27(15-11-24)33-19-25(31)16-29;1-5-6(9)8-7(2,3)4;1-6(2,3)7-4-5-7;1-5(2,3)8-9(4,6)7/h3-15,20,25,30-31H,16-19H2,1-2H3;5H,1H2,2-4H3,(H,8,9);4-5H2,1-3H3;1-4H3/b28-21+;;;.
What are the key properties of 1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;3-[4-[(E)-1-[4-(3-fluoro-2-hydroxypropoxy)phenyl]-2-phenylprop-1-enyl]phenoxy]-2-methylpropan-1-ol?
1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;3-[4-[(E)-1-[4-(3-fluoro-2-hydroxypropoxy)phenyl]-2-phenylprop-1-enyl]phenoxy]-2-methylpropan-1-ol has a molecular weight of 829.13 g/mol, XLogP of 8.33, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;3-[4-[(E)-1-[4-(3-fluoro-2-hydroxypropoxy)phenyl]-2-phenylprop-1-enyl]phenoxy]-2-methylpropan-1-ol is sourced from PubChem (CID 159822014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).