3-[4-[2-but-3-enyl-1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine

C33H35F4N3O2 — CID 59698909

IUPAC3-[4-[2-but-3-enyl-1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine
SMILESC=CCCc1nc(-c2ccc(OCCCN(CC)CC)cc2)cn1-c1ccc(Oc2ccc(F)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C33H35F4N3O2/c1-4-7-9-32-38-31(24-10-14-26(15-11-24)41-21-8-20-39(5-2)6-3)23-40(32)25-12-16-27(17-13-25)42-28-18-19-30(34)29(22-28)33(35,36)37/h4,10-19,22-23H,1,5-9,20-21H2,2-3H3
InChIKeyWLCAFUFAQSAZIN-UHFFFAOYSA-N
MW581.65 g/mol
LogP8.72
Rot. Bonds14

About 3-[4-[2-but-3-enyl-1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine

3-[4-[2-but-3-enyl-1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine (PubChem CID 59698909) has the molecular formula C33H35F4N3O2 and a molecular weight of 581.65 g/mol. Its IUPAC name is 3-[4-[2-but-3-enyl-1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine.

Molecular Properties

Compound Name3-[4-[2-but-3-enyl-1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine
PubChem CID59698909
Molecular FormulaC33H35F4N3O2
Molecular Weight581.65 g/mol
Exact Mass581.27
IUPAC Name3-[4-[2-but-3-enyl-1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine
SMILESC=CCCc1nc(-c2ccc(OCCCN(CC)CC)cc2)cn1-c1ccc(Oc2ccc(F)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C33H35F4N3O2/c1-4-7-9-32-38-31(24-10-14-26(15-11-24)41-21-8-20-39(5-2)6-3)23-40(32)25-12-16-27(17-13-25)42-28-18-19-30(34)29(22-28)33(35,36)37/h4,10-19,22-23H,1,5-9,20-21H2,2-3H3
InChIKeyWLCAFUFAQSAZIN-UHFFFAOYSA-N
XLogP8.72
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.65
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-but-3-enyl-1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine?
The IUPAC name of 3-[4-[2-but-3-enyl-1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine (CID 59698909) is 3-[4-[2-but-3-enyl-1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine.
What is the SMILES notation for 3-[4-[2-but-3-enyl-1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine?
The canonical SMILES for 3-[4-[2-but-3-enyl-1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine is C=CCCc1nc(-c2ccc(OCCCN(CC)CC)cc2)cn1-c1ccc(Oc2ccc(F)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 3-[4-[2-but-3-enyl-1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine?
The InChIKey is WLCAFUFAQSAZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F4N3O2/c1-4-7-9-32-38-31(24-10-14-26(15-11-24)41-21-8-20-39(5-2)6-3)23-40(32)25-12-16-27(17-13-25)42-28-18-19-30(34)29(22-28)33(35,36)37/h4,10-19,22-23H,1,5-9,20-21H2,2-3H3.
What are the key properties of 3-[4-[2-but-3-enyl-1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine?
3-[4-[2-but-3-enyl-1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine has a molecular weight of 581.65 g/mol, XLogP of 8.72, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-but-3-enyl-1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine is sourced from PubChem (CID 59698909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).