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

C44H74N2O9S — CID 158838689

IUPAC2-[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
SMILESC=CC(=O)NC(C)(C)C.CC(C)(C)N1CC1.CC(C)(C)OS(C)(=O)=O.CCCCOc1ccc(C(=C(C)C)c2ccc(OCCOCCOCCO)cc2)cc1
InChIInChI=1S/C26H36O5.C7H13NO.C6H13N.C5H12O3S/c1-4-5-15-30-24-10-6-22(7-11-24)26(21(2)3)23-8-12-25(13-9-23)31-20-19-29-18-17-28-16-14-27;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/h6-13,27H,4-5,14-20H2,1-3H3;5H,1H2,2-4H3,(H,8,9);4-5H2,1-3H3;1-4H3
InChIKeyIXYOYDCAYHQTDB-UHFFFAOYSA-N
MW807.15 g/mol
LogP8.06
Rot. Bonds17

About 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

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 (PubChem CID 158838689) has the molecular formula C44H74N2O9S and a molecular weight of 807.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID158838689
Molecular FormulaC44H74N2O9S
Molecular Weight807.15 g/mol
Exact Mass806.51
IUPAC Name2-[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
SMILESC=CC(=O)NC(C)(C)C.CC(C)(C)N1CC1.CC(C)(C)OS(C)(=O)=O.CCCCOc1ccc(C(=C(C)C)c2ccc(OCCOCCOCCO)cc2)cc1
InChIInChI=1S/C26H36O5.C7H13NO.C6H13N.C5H12O3S/c1-4-5-15-30-24-10-6-22(7-11-24)26(21(2)3)23-8-12-25(13-9-23)31-20-19-29-18-17-28-16-14-27;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/h6-13,27H,4-5,14-20H2,1-3H3;5H,1H2,2-4H3,(H,8,9);4-5H2,1-3H3;1-4H3
InChIKeyIXYOYDCAYHQTDB-UHFFFAOYSA-N
XLogP8.06
TPSA132.63 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.15
LogP ≤ 58.06
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': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-2-methyl-2-morpholin-4-ylpropan-1-one
CID 19867019
4-butoxy-N-tert-butylbenzamide
CID 60643031
2-hydroxy-1-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-2-methylpropan-1-one
CID 22956687
4-butoxy-N-[2-(2-hydroxyethoxy)ethyl]benzamide
CID 60654687
1-(4-butoxyphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one
CID 19866996
4-(2-butoxyethoxy)benzohydrazide
CID 55214383
N-tert-butyl-3-(4-propoxyphenyl)prop-2-enamide
CID 2791771
2-[2-[2-[2-[2-[2-[2-[4-(2-methylheptan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 90471302
2-[2-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol;prop-2-enoic acid
CID 162233537
4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoic acid
CID 58645066
2-[2-[2-[2-[2-[4-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 102253711

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)NC(C)(C)C.CC(C)(C)N1CC1.CC(C)(C)OS(C)(=O)=O.CCCCOc1ccc(C(=C(C)C)c2ccc(OCCOCCOCCO)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is IXYOYDCAYHQTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O5.C7H13NO.C6H13N.C5H12O3S/c1-4-5-15-30-24-10-6-22(7-11-24)26(21(2)3)23-8-12-25(13-9-23)31-20-19-29-18-17-28-16-14-27;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/h6-13,27H,4-5,14-20H2,1-3H3;5H,1H2,2-4H3,(H,8,9);4-5H2,1-3H3;1-4H3.
What are the key properties of 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?
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 has a molecular weight of 807.15 g/mol, XLogP of 8.06, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158838689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).