1-[4-[6-(4-ethenylphenoxy)hexoxy]-2,6-dimethylphenyl]-2-(trichloromethyl)-3-(2,4,6-trimethylphenyl)imidazolidine

C35H43Cl3N2O2 — CID 172772260

IUPAC1-[4-[6-(4-ethenylphenoxy)hexoxy]-2,6-dimethylphenyl]-2-(trichloromethyl)-3-(2,4,6-trimethylphenyl)imidazolidine
SMILESC=Cc1ccc(OCCCCCCOc2cc(C)c(N3CCN(c4c(C)cc(C)cc4C)C3C(Cl)(Cl)Cl)c(C)c2)cc1
InChIInChI=1S/C35H43Cl3N2O2/c1-7-29-12-14-30(15-13-29)41-18-10-8-9-11-19-42-31-22-27(5)33(28(6)23-31)40-17-16-39(34(40)35(36,37)38)32-25(3)20-24(2)21-26(32)4/h7,12-15,20-23,34H,1,8-11,16-19H2,2-6H3
InChIKeyNCTJVVZZQYJYOJ-UHFFFAOYSA-N
MW630.10 g/mol
LogP9.91
Rot. Bonds12

About 1-[4-[6-(4-ethenylphenoxy)hexoxy]-2,6-dimethylphenyl]-2-(trichloromethyl)-3-(2,4,6-trimethylphenyl)imidazolidine

1-[4-[6-(4-ethenylphenoxy)hexoxy]-2,6-dimethylphenyl]-2-(trichloromethyl)-3-(2,4,6-trimethylphenyl)imidazolidine (PubChem CID 172772260) has the molecular formula C35H43Cl3N2O2 and a molecular weight of 630.10 g/mol. Its IUPAC name is 1-[4-[6-(4-ethenylphenoxy)hexoxy]-2,6-dimethylphenyl]-2-(trichloromethyl)-3-(2,4,6-trimethylphenyl)imidazolidine.

Molecular Properties

Compound Name1-[4-[6-(4-ethenylphenoxy)hexoxy]-2,6-dimethylphenyl]-2-(trichloromethyl)-3-(2,4,6-trimethylphenyl)imidazolidine
PubChem CID172772260
Molecular FormulaC35H43Cl3N2O2
Molecular Weight630.10 g/mol
Exact Mass628.24
IUPAC Name1-[4-[6-(4-ethenylphenoxy)hexoxy]-2,6-dimethylphenyl]-2-(trichloromethyl)-3-(2,4,6-trimethylphenyl)imidazolidine
SMILESC=Cc1ccc(OCCCCCCOc2cc(C)c(N3CCN(c4c(C)cc(C)cc4C)C3C(Cl)(Cl)Cl)c(C)c2)cc1
InChIInChI=1S/C35H43Cl3N2O2/c1-7-29-12-14-30(15-13-29)41-18-10-8-9-11-19-42-31-22-27(5)33(28(6)23-31)40-17-16-39(34(40)35(36,37)38)32-25(3)20-24(2)21-26(32)4/h7,12-15,20-23,34H,1,8-11,16-19H2,2-6H3
InChIKeyNCTJVVZZQYJYOJ-UHFFFAOYSA-N
XLogP9.91
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.10
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(4-ethenylphenoxy)hexoxy]-2,6-dimethylphenyl]-2-(trichloromethyl)-3-(2,4,6-trimethylphenyl)imidazolidine?
The IUPAC name of 1-[4-[6-(4-ethenylphenoxy)hexoxy]-2,6-dimethylphenyl]-2-(trichloromethyl)-3-(2,4,6-trimethylphenyl)imidazolidine (CID 172772260) is 1-[4-[6-(4-ethenylphenoxy)hexoxy]-2,6-dimethylphenyl]-2-(trichloromethyl)-3-(2,4,6-trimethylphenyl)imidazolidine.
What is the SMILES notation for 1-[4-[6-(4-ethenylphenoxy)hexoxy]-2,6-dimethylphenyl]-2-(trichloromethyl)-3-(2,4,6-trimethylphenyl)imidazolidine?
The canonical SMILES for 1-[4-[6-(4-ethenylphenoxy)hexoxy]-2,6-dimethylphenyl]-2-(trichloromethyl)-3-(2,4,6-trimethylphenyl)imidazolidine is C=Cc1ccc(OCCCCCCOc2cc(C)c(N3CCN(c4c(C)cc(C)cc4C)C3C(Cl)(Cl)Cl)c(C)c2)cc1.
What is the InChIKey of 1-[4-[6-(4-ethenylphenoxy)hexoxy]-2,6-dimethylphenyl]-2-(trichloromethyl)-3-(2,4,6-trimethylphenyl)imidazolidine?
The InChIKey is NCTJVVZZQYJYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43Cl3N2O2/c1-7-29-12-14-30(15-13-29)41-18-10-8-9-11-19-42-31-22-27(5)33(28(6)23-31)40-17-16-39(34(40)35(36,37)38)32-25(3)20-24(2)21-26(32)4/h7,12-15,20-23,34H,1,8-11,16-19H2,2-6H3.
What are the key properties of 1-[4-[6-(4-ethenylphenoxy)hexoxy]-2,6-dimethylphenyl]-2-(trichloromethyl)-3-(2,4,6-trimethylphenyl)imidazolidine?
1-[4-[6-(4-ethenylphenoxy)hexoxy]-2,6-dimethylphenyl]-2-(trichloromethyl)-3-(2,4,6-trimethylphenyl)imidazolidine has a molecular weight of 630.10 g/mol, XLogP of 9.91, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(4-ethenylphenoxy)hexoxy]-2,6-dimethylphenyl]-2-(trichloromethyl)-3-(2,4,6-trimethylphenyl)imidazolidine is sourced from PubChem (CID 172772260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).