[4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] acetate

C28H31NO3 — CID 6263876

IUPAC[4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] acetate
SMILESCC/C(=C(/c1ccc(OCCN(C)C)cc1)c1ccc(OC(C)=O)cc1)c1ccccc1
InChIInChI=1S/C28H31NO3/c1-5-27(22-9-7-6-8-10-22)28(24-13-17-26(18-14-24)32-21(2)30)23-11-15-25(16-12-23)31-20-19-29(3)4/h6-18H,5,19-20H2,1-4H3/b28-27+
InChIKeySGKPMDROJNZRQJ-BYYHNAKLSA-N
MW429.56 g/mol
LogP5.92
Rot. Bonds9

About [4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] acetate

[4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] acetate (PubChem CID 6263876) has the molecular formula C28H31NO3 and a molecular weight of 429.56 g/mol. Its IUPAC name is [4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] acetate
PubChem CID6263876
Molecular FormulaC28H31NO3
Molecular Weight429.56 g/mol
Exact Mass429.23
IUPAC Name[4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] acetate
SMILESCC/C(=C(/c1ccc(OCCN(C)C)cc1)c1ccc(OC(C)=O)cc1)c1ccccc1
InChIInChI=1S/C28H31NO3/c1-5-27(22-9-7-6-8-10-22)28(24-13-17-26(18-14-24)32-21(2)30)23-11-15-25(16-12-23)31-20-19-29(3)4/h6-18H,5,19-20H2,1-4H3/b28-27+
InChIKeySGKPMDROJNZRQJ-BYYHNAKLSA-N
XLogP5.92
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-2-[4-[(Z)-1-(4-methylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine
CID 3037296
2-[4-[1-(3-bromophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 139774945
[4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(dimethylamino)ethoxy]phenyl]but-1-enyl]phenyl] acetate
CID 67847001
N,N-dimethyl-2-[4-[(E)-1-(4-methylsulfinylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine
CID 14509105
2-[4-[(E)-1-(3-methoxyphenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 177403376
bis(3-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol);hydrochloride
CID 174812460
[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]methyl acetate
CID 67397679
CID 123937819
CID 123937819
N-[2-[4-(1,2-diphenylbut-1-enyl)phenoxy]ethyl]-N-methylpropanamide
CID 166643688
2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid;methane
CID 159792063
[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]methyl propanoate
CID 174408704
N-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-N-methylformamide
CID 57485486

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] acetate?
The IUPAC name of [4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] acetate (CID 6263876) is [4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] acetate.
What is the SMILES notation for [4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] acetate?
The canonical SMILES for [4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] acetate is CC/C(=C(/c1ccc(OCCN(C)C)cc1)c1ccc(OC(C)=O)cc1)c1ccccc1.
What is the InChIKey of [4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] acetate?
The InChIKey is SGKPMDROJNZRQJ-BYYHNAKLSA-N. The full InChI is InChI=1S/C28H31NO3/c1-5-27(22-9-7-6-8-10-22)28(24-13-17-26(18-14-24)32-21(2)30)23-11-15-25(16-12-23)31-20-19-29(3)4/h6-18H,5,19-20H2,1-4H3/b28-27+.
What are the key properties of [4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] acetate?
[4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] acetate has a molecular weight of 429.56 g/mol, XLogP of 5.92, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] acetate is sourced from PubChem (CID 6263876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).