1-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-1-(methylamino)propan-2-ol

C28H30ClN3O4 — CID 123976816

IUPAC1-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-1-(methylamino)propan-2-ol
SMILESCCOCc1nc(-c2ccc(OC(NC)C(C)O)cc2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H30ClN3O4/c1-4-34-18-27-31-26(20-5-11-25(12-6-20)36-28(30-3)19(2)33)17-32(27)22-9-15-24(16-10-22)35-23-13-7-21(29)8-14-23/h5-17,19,28,30,33H,4,18H2,1-3H3
InChIKeyHSMCDXCZBXWFAA-UHFFFAOYSA-N
MW508.02 g/mol
LogP5.83
Rot. Bonds11

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

1-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-1-(methylamino)propan-2-ol (PubChem CID 123976816) has the molecular formula C28H30ClN3O4 and a molecular weight of 508.02 g/mol. Its IUPAC name is 1-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-1-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-1-(methylamino)propan-2-ol
PubChem CID123976816
Molecular FormulaC28H30ClN3O4
Molecular Weight508.02 g/mol
Exact Mass507.19
IUPAC Name1-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-1-(methylamino)propan-2-ol
SMILESCCOCc1nc(-c2ccc(OC(NC)C(C)O)cc2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H30ClN3O4/c1-4-34-18-27-31-26(20-5-11-25(12-6-20)36-28(30-3)19(2)33)17-32(27)22-9-15-24(16-10-22)35-23-13-7-21(29)8-14-23/h5-17,19,28,30,33H,4,18H2,1-3H3
InChIKeyHSMCDXCZBXWFAA-UHFFFAOYSA-N
XLogP5.83
TPSA77.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.02
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-1-(methylamino)propan-2-ol?
The IUPAC name of 1-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-1-(methylamino)propan-2-ol (CID 123976816) is 1-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-1-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-1-(methylamino)propan-2-ol?
The canonical SMILES for 1-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-1-(methylamino)propan-2-ol is CCOCc1nc(-c2ccc(OC(NC)C(C)O)cc2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-1-(methylamino)propan-2-ol?
The InChIKey is HSMCDXCZBXWFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O4/c1-4-34-18-27-31-26(20-5-11-25(12-6-20)36-28(30-3)19(2)33)17-32(27)22-9-15-24(16-10-22)35-23-13-7-21(29)8-14-23/h5-17,19,28,30,33H,4,18H2,1-3H3.
What are the key properties of 1-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-1-(methylamino)propan-2-ol?
1-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-1-(methylamino)propan-2-ol has a molecular weight of 508.02 g/mol, XLogP of 5.83, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-1-(methylamino)propan-2-ol is sourced from PubChem (CID 123976816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).