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

C29H33NO3 — CID 174408704

IUPAC[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]methyl propanoate
SMILESCCC(=O)OCN(C)CCOc1ccc(/C(=C(/CC)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H33NO3/c1-4-27(23-12-8-6-9-13-23)29(24-14-10-7-11-15-24)25-16-18-26(19-17-25)32-21-20-30(3)22-33-28(31)5-2/h6-19H,4-5,20-22H2,1-3H3/b29-27-
InChIKeyWSJLOJDRKPVKOS-OHYPFYFLSA-N
MW443.59 g/mol
LogP6.28
Rot. Bonds11

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

[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]methyl propanoate (PubChem CID 174408704) has the molecular formula C29H33NO3 and a molecular weight of 443.59 g/mol. Its IUPAC name is [2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]methyl propanoate.

Molecular Properties

Compound Name[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]methyl propanoate
PubChem CID174408704
Molecular FormulaC29H33NO3
Molecular Weight443.59 g/mol
Exact Mass443.25
IUPAC Name[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]methyl propanoate
SMILESCCC(=O)OCN(C)CCOc1ccc(/C(=C(/CC)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H33NO3/c1-4-27(23-12-8-6-9-13-23)29(24-14-10-7-11-15-24)25-16-18-26(19-17-25)32-21-20-30(3)22-33-28(31)5-2/h6-19H,4-5,20-22H2,1-3H3/b29-27-
InChIKeyWSJLOJDRKPVKOS-OHYPFYFLSA-N
XLogP6.28
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 56.28
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 acetate
CID 67397679
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
[4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] acetate
CID 6263876
N,N-dimethyl-2-[4-[(Z)-1-(4-methylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine
CID 3037296
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
2-[4-[1-(3-bromophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 139774945
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
N,N-dimethyl-2-[4-[(E)-1-(4-methylsulfinylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine
CID 14509105
CID 123937819
CID 123937819

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]methyl propanoate?
The IUPAC name of [2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]methyl propanoate (CID 174408704) is [2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]methyl propanoate.
What is the SMILES notation for [2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]methyl propanoate?
The canonical SMILES for [2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]methyl propanoate is CCC(=O)OCN(C)CCOc1ccc(/C(=C(/CC)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]methyl propanoate?
The InChIKey is WSJLOJDRKPVKOS-OHYPFYFLSA-N. The full InChI is InChI=1S/C29H33NO3/c1-4-27(23-12-8-6-9-13-23)29(24-14-10-7-11-15-24)25-16-18-26(19-17-25)32-21-20-30(3)22-33-28(31)5-2/h6-19H,4-5,20-22H2,1-3H3/b29-27-.
What are the key properties of [2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]methyl propanoate?
[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]methyl propanoate has a molecular weight of 443.59 g/mol, XLogP of 6.28, 11 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 propanoate is sourced from PubChem (CID 174408704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).