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

C49H76N2O9S — CID 159834176

IUPAC2-[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
SMILESC=CC(=O)NC(C)(C)C.CC(C)(C)N1CC1.CC(C)(C)OS(C)(=O)=O.CCCCOc1ccc(/C(=C(/C)c2ccccc2)c2ccc(OCCOCCOCCO)cc2)cc1
InChIInChI=1S/C31H38O5.C7H13NO.C6H13N.C5H12O3S/c1-3-4-19-35-29-14-10-27(11-15-29)31(25(2)26-8-6-5-7-9-26)28-12-16-30(17-13-28)36-24-23-34-22-21-33-20-18-32;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/h5-17,32H,3-4,18-24H2,1-2H3;5H,1H2,2-4H3,(H,8,9);4-5H2,1-3H3;1-4H3/b31-25+;;;
InChIKeyNNVOZQPCNOFZSU-VIZNBGPNSA-N
MW869.22 g/mol
LogP9.20
Rot. Bonds18

About 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

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 (PubChem CID 159834176) has the molecular formula C49H76N2O9S and a molecular weight of 869.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID159834176
Molecular FormulaC49H76N2O9S
Molecular Weight869.22 g/mol
Exact Mass868.53
IUPAC Name2-[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
SMILESC=CC(=O)NC(C)(C)C.CC(C)(C)N1CC1.CC(C)(C)OS(C)(=O)=O.CCCCOc1ccc(/C(=C(/C)c2ccccc2)c2ccc(OCCOCCOCCO)cc2)cc1
InChIInChI=1S/C31H38O5.C7H13NO.C6H13N.C5H12O3S/c1-3-4-19-35-29-14-10-27(11-15-29)31(25(2)26-8-6-5-7-9-26)28-12-16-30(17-13-28)36-24-23-34-22-21-33-20-18-32;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/h5-17,32H,3-4,18-24H2,1-2H3;5H,1H2,2-4H3,(H,8,9);4-5H2,1-3H3;1-4H3/b31-25+;;;
InChIKeyNNVOZQPCNOFZSU-VIZNBGPNSA-N
XLogP9.20
TPSA132.63 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.22
LogP ≤ 59.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

2-[2-[2-[4-[1-(4-butoxyphenyl)-2-methylprop-1-enyl]phenoxy]ethoxy]ethoxy]ethanol;1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide
CID 158838689
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
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-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol;prop-2-enoic acid
CID 162233537
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
1-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-2-methyl-2-morpholin-4-ylpropan-1-one
CID 19867019
4-butoxy-N-tert-butylbenzamide
CID 60643031
1-butoxy-4-ethenylbenzene;4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid
CID 174464143
4-aminobenzoic acid;2-(2-phenoxyethoxy)ethanol
CID 71320764
2-hydroxy-1-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-2-methylpropan-1-one
CID 22956687
4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoic acid
CID 58645066
4-butoxy-N-[2-(2-hydroxyethoxy)ethyl]benzamide
CID 60654687

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)NC(C)(C)C.CC(C)(C)N1CC1.CC(C)(C)OS(C)(=O)=O.CCCCOc1ccc(/C(=C(/C)c2ccccc2)c2ccc(OCCOCCOCCO)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is NNVOZQPCNOFZSU-VIZNBGPNSA-N. The full InChI is InChI=1S/C31H38O5.C7H13NO.C6H13N.C5H12O3S/c1-3-4-19-35-29-14-10-27(11-15-29)31(25(2)26-8-6-5-7-9-26)28-12-16-30(17-13-28)36-24-23-34-22-21-33-20-18-32;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/h5-17,32H,3-4,18-24H2,1-2H3;5H,1H2,2-4H3,(H,8,9);4-5H2,1-3H3;1-4H3/b31-25+;;;.
What are the key properties of 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?
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 has a molecular weight of 869.22 g/mol, XLogP of 9.20, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159834176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).