1-[4-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]pyrrolidine

C21H25NO3 — CID 122182378

IUPAC1-[4-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]pyrrolidine
SMILESC=C(c1ccc(N2CCCC2)cc1)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C21H25NO3/c1-15(16-7-9-18(10-8-16)22-11-5-6-12-22)17-13-19(23-2)21(25-4)20(14-17)24-3/h7-10,13-14H,1,5-6,11-12H2,2-4H3
InChIKeyJLYSRJSZRWLBSO-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.37
Rot. Bonds6

About 1-[4-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]pyrrolidine

1-[4-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]pyrrolidine (PubChem CID 122182378) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 1-[4-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]pyrrolidine.

Molecular Properties

Compound Name1-[4-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]pyrrolidine
PubChem CID122182378
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name1-[4-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]pyrrolidine
SMILESC=C(c1ccc(N2CCCC2)cc1)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C21H25NO3/c1-15(16-7-9-18(10-8-16)22-11-5-6-12-22)17-13-19(23-2)21(25-4)20(14-17)24-3/h7-10,13-14H,1,5-6,11-12H2,2-4H3
InChIKeyJLYSRJSZRWLBSO-UHFFFAOYSA-N
XLogP4.37
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]pyrrolidine?
The IUPAC name of 1-[4-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]pyrrolidine (CID 122182378) is 1-[4-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]pyrrolidine.
What is the SMILES notation for 1-[4-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]pyrrolidine?
The canonical SMILES for 1-[4-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]pyrrolidine is C=C(c1ccc(N2CCCC2)cc1)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 1-[4-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]pyrrolidine?
The InChIKey is JLYSRJSZRWLBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-15(16-7-9-18(10-8-16)22-11-5-6-12-22)17-13-19(23-2)21(25-4)20(14-17)24-3/h7-10,13-14H,1,5-6,11-12H2,2-4H3.
What are the key properties of 1-[4-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]pyrrolidine?
1-[4-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]pyrrolidine has a molecular weight of 339.44 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]pyrrolidine is sourced from PubChem (CID 122182378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).