[4-[4,5-bis[4-(diethylamino)phenyl]-1H-imidazol-2-yl]-2,6-dimethylphenyl] acetate

C33H40N4O2 — CID 58013105

IUPAC[4-[4,5-bis[4-(diethylamino)phenyl]-1H-imidazol-2-yl]-2,6-dimethylphenyl] acetate
SMILESCCN(CC)c1ccc(-c2nc(-c3cc(C)c(OC(C)=O)c(C)c3)[nH]c2-c2ccc(N(CC)CC)cc2)cc1
InChIInChI=1S/C33H40N4O2/c1-8-36(9-2)28-16-12-25(13-17-28)30-31(26-14-18-29(19-15-26)37(10-3)11-4)35-33(34-30)27-20-22(5)32(23(6)21-27)39-24(7)38/h12-21H,8-11H2,1-7H3,(H,34,35)
InChIKeySZIBZJJKXFIKRI-UHFFFAOYSA-N
MW524.71 g/mol
LogP7.65
Rot. Bonds10

About [4-[4,5-bis[4-(diethylamino)phenyl]-1H-imidazol-2-yl]-2,6-dimethylphenyl] acetate

[4-[4,5-bis[4-(diethylamino)phenyl]-1H-imidazol-2-yl]-2,6-dimethylphenyl] acetate (PubChem CID 58013105) has the molecular formula C33H40N4O2 and a molecular weight of 524.71 g/mol. Its IUPAC name is [4-[4,5-bis[4-(diethylamino)phenyl]-1H-imidazol-2-yl]-2,6-dimethylphenyl] acetate.

Molecular Properties

Compound Name[4-[4,5-bis[4-(diethylamino)phenyl]-1H-imidazol-2-yl]-2,6-dimethylphenyl] acetate
PubChem CID58013105
Molecular FormulaC33H40N4O2
Molecular Weight524.71 g/mol
Exact Mass524.32
IUPAC Name[4-[4,5-bis[4-(diethylamino)phenyl]-1H-imidazol-2-yl]-2,6-dimethylphenyl] acetate
SMILESCCN(CC)c1ccc(-c2nc(-c3cc(C)c(OC(C)=O)c(C)c3)[nH]c2-c2ccc(N(CC)CC)cc2)cc1
InChIInChI=1S/C33H40N4O2/c1-8-36(9-2)28-16-12-25(13-17-28)30-31(26-14-18-29(19-15-26)37(10-3)11-4)35-33(34-30)27-20-22(5)32(23(6)21-27)39-24(7)38/h12-21H,8-11H2,1-7H3,(H,34,35)
InChIKeySZIBZJJKXFIKRI-UHFFFAOYSA-N
XLogP7.65
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.71
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4,5-bis[4-(diethylamino)phenyl]-1H-imidazol-2-yl]-2,6-dimethylphenyl] acetate?
The IUPAC name of [4-[4,5-bis[4-(diethylamino)phenyl]-1H-imidazol-2-yl]-2,6-dimethylphenyl] acetate (CID 58013105) is [4-[4,5-bis[4-(diethylamino)phenyl]-1H-imidazol-2-yl]-2,6-dimethylphenyl] acetate.
What is the SMILES notation for [4-[4,5-bis[4-(diethylamino)phenyl]-1H-imidazol-2-yl]-2,6-dimethylphenyl] acetate?
The canonical SMILES for [4-[4,5-bis[4-(diethylamino)phenyl]-1H-imidazol-2-yl]-2,6-dimethylphenyl] acetate is CCN(CC)c1ccc(-c2nc(-c3cc(C)c(OC(C)=O)c(C)c3)[nH]c2-c2ccc(N(CC)CC)cc2)cc1.
What is the InChIKey of [4-[4,5-bis[4-(diethylamino)phenyl]-1H-imidazol-2-yl]-2,6-dimethylphenyl] acetate?
The InChIKey is SZIBZJJKXFIKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O2/c1-8-36(9-2)28-16-12-25(13-17-28)30-31(26-14-18-29(19-15-26)37(10-3)11-4)35-33(34-30)27-20-22(5)32(23(6)21-27)39-24(7)38/h12-21H,8-11H2,1-7H3,(H,34,35).
What are the key properties of [4-[4,5-bis[4-(diethylamino)phenyl]-1H-imidazol-2-yl]-2,6-dimethylphenyl] acetate?
[4-[4,5-bis[4-(diethylamino)phenyl]-1H-imidazol-2-yl]-2,6-dimethylphenyl] acetate has a molecular weight of 524.71 g/mol, XLogP of 7.65, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4,5-bis[4-(diethylamino)phenyl]-1H-imidazol-2-yl]-2,6-dimethylphenyl] acetate is sourced from PubChem (CID 58013105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).