[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]methyl acetate

C28H31NO3 — CID 67397679

IUPAC[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]methyl acetate
SMILESCC/C(=C(\c1ccccc1)c1ccc(OCCN(C)COC(C)=O)cc1)c1ccccc1
InChIInChI=1S/C28H31NO3/c1-4-27(23-11-7-5-8-12-23)28(24-13-9-6-10-14-24)25-15-17-26(18-16-25)31-20-19-29(3)21-32-22(2)30/h5-18H,4,19-21H2,1-3H3/b28-27-
InChIKeyFWHVGSWSIOEYTE-DQSJHHFOSA-N
MW429.56 g/mol
LogP5.89
Rot. Bonds10

About [2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]methyl acetate

[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]methyl acetate (PubChem CID 67397679) has the molecular formula C28H31NO3 and a molecular weight of 429.56 g/mol. Its IUPAC name is [2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]methyl acetate.

Molecular Properties

Compound Name[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]methyl acetate
PubChem CID67397679
Molecular FormulaC28H31NO3
Molecular Weight429.56 g/mol
Exact Mass429.23
IUPAC Name[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]methyl acetate
SMILESCC/C(=C(\c1ccccc1)c1ccc(OCCN(C)COC(C)=O)cc1)c1ccccc1
InChIInChI=1S/C28H31NO3/c1-4-27(23-11-7-5-8-12-23)28(24-13-9-6-10-14-24)25-15-17-26(18-16-25)31-20-19-29(3)21-32-22(2)30/h5-18H,4,19-21H2,1-3H3/b28-27-
InChIKeyFWHVGSWSIOEYTE-DQSJHHFOSA-N
XLogP5.89
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]methyl propanoate
CID 174408704
[4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] acetate
CID 6263876
4-[1-[4-[2-[2-aminooxyethyl(methyl)amino]ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 90864910
N-[2-[4-(1,2-diphenylbut-1-enyl)phenoxy]ethyl]-N-methylpropanamide
CID 166643688
1-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-methylpropan-2-ol
CID 67854533
N-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-N-methylformamide
CID 57485486
N,N-dimethyl-2-[4-[(Z)-1-(4-methylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine
CID 3037296
ethane;N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylpropanamide
CID 143870405
2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N-methyl-N-(pyrrolidin-1-ylmethyl)ethanamine
CID 22868482
2-[4-[1-(3-bromophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 139774945
1-butoxy-4-[(Z)-1,2-diphenylbut-1-enyl]benzene
CID 149186227
N-amino-N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]carbamoyl iodide
CID 167109919

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]methyl acetate?
The IUPAC name of [2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]methyl acetate (CID 67397679) is [2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]methyl acetate.
What is the SMILES notation for [2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]methyl acetate?
The canonical SMILES for [2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]methyl acetate is CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)COC(C)=O)cc1)c1ccccc1.
What is the InChIKey of [2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]methyl acetate?
The InChIKey is FWHVGSWSIOEYTE-DQSJHHFOSA-N. The full InChI is InChI=1S/C28H31NO3/c1-4-27(23-11-7-5-8-12-23)28(24-13-9-6-10-14-24)25-15-17-26(18-16-25)31-20-19-29(3)21-32-22(2)30/h5-18H,4,19-21H2,1-3H3/b28-27-.
What are the key properties of [2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]methyl acetate?
[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]methyl acetate has a molecular weight of 429.56 g/mol, XLogP of 5.89, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]methyl acetate is sourced from PubChem (CID 67397679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).