1-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]phenoxy]-1-(dimethylamino)propan-2-ol

C30H34ClN3O3 — CID 123585783

IUPAC1-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]phenoxy]-1-(dimethylamino)propan-2-ol
SMILESCCCCc1nc(-c2ccc(OC(C(C)O)N(C)C)cc2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C30H34ClN3O3/c1-5-6-7-29-32-28(22-8-14-27(15-9-22)37-30(21(2)35)33(3)4)20-34(29)24-12-18-26(19-13-24)36-25-16-10-23(31)11-17-25/h8-21,30,35H,5-7H2,1-4H3
InChIKeyVEAMUHPZLZUNRA-UHFFFAOYSA-N
MW520.07 g/mol
LogP6.97
Rot. Bonds11

About 1-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]phenoxy]-1-(dimethylamino)propan-2-ol

1-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]phenoxy]-1-(dimethylamino)propan-2-ol (PubChem CID 123585783) has the molecular formula C30H34ClN3O3 and a molecular weight of 520.07 g/mol. Its IUPAC name is 1-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]phenoxy]-1-(dimethylamino)propan-2-ol.

Molecular Properties

Compound Name1-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]phenoxy]-1-(dimethylamino)propan-2-ol
PubChem CID123585783
Molecular FormulaC30H34ClN3O3
Molecular Weight520.07 g/mol
Exact Mass519.23
IUPAC Name1-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]phenoxy]-1-(dimethylamino)propan-2-ol
SMILESCCCCc1nc(-c2ccc(OC(C(C)O)N(C)C)cc2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C30H34ClN3O3/c1-5-6-7-29-32-28(22-8-14-27(15-9-22)37-30(21(2)35)33(3)4)20-34(29)24-12-18-26(19-13-24)36-25-16-10-23(31)11-17-25/h8-21,30,35H,5-7H2,1-4H3
InChIKeyVEAMUHPZLZUNRA-UHFFFAOYSA-N
XLogP6.97
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.07
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]phenoxy]-1-(dimethylamino)propan-2-ol?
The IUPAC name of 1-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]phenoxy]-1-(dimethylamino)propan-2-ol (CID 123585783) is 1-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]phenoxy]-1-(dimethylamino)propan-2-ol.
What is the SMILES notation for 1-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]phenoxy]-1-(dimethylamino)propan-2-ol?
The canonical SMILES for 1-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]phenoxy]-1-(dimethylamino)propan-2-ol is CCCCc1nc(-c2ccc(OC(C(C)O)N(C)C)cc2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]phenoxy]-1-(dimethylamino)propan-2-ol?
The InChIKey is VEAMUHPZLZUNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN3O3/c1-5-6-7-29-32-28(22-8-14-27(15-9-22)37-30(21(2)35)33(3)4)20-34(29)24-12-18-26(19-13-24)36-25-16-10-23(31)11-17-25/h8-21,30,35H,5-7H2,1-4H3.
What are the key properties of 1-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]phenoxy]-1-(dimethylamino)propan-2-ol?
1-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]phenoxy]-1-(dimethylamino)propan-2-ol has a molecular weight of 520.07 g/mol, XLogP of 6.97, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]phenoxy]-1-(dimethylamino)propan-2-ol is sourced from PubChem (CID 123585783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).