5-[3-(4-chloro-2-methoxyphenoxy)propyl]-4-(4-chlorophenyl)-2-(2-methyl-1H-imidazol-5-yl)-1,3-oxazole

C23H21Cl2N3O3 — CID 91465133

IUPAC5-[3-(4-chloro-2-methoxyphenoxy)propyl]-4-(4-chlorophenyl)-2-(2-methyl-1H-imidazol-5-yl)-1,3-oxazole
SMILESCOc1cc(Cl)ccc1OCCCc1oc(-c2cnc(C)[nH]2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C23H21Cl2N3O3/c1-14-26-13-18(27-14)23-28-22(15-5-7-16(24)8-6-15)20(31-23)4-3-11-30-19-10-9-17(25)12-21(19)29-2/h5-10,12-13H,3-4,11H2,1-2H3,(H,26,27)
InChIKeyMFEXAGABFJGEJJ-UHFFFAOYSA-N
MW458.35 g/mol
LogP6.37
Rot. Bonds8

About 5-[3-(4-chloro-2-methoxyphenoxy)propyl]-4-(4-chlorophenyl)-2-(2-methyl-1H-imidazol-5-yl)-1,3-oxazole

5-[3-(4-chloro-2-methoxyphenoxy)propyl]-4-(4-chlorophenyl)-2-(2-methyl-1H-imidazol-5-yl)-1,3-oxazole (PubChem CID 91465133) has the molecular formula C23H21Cl2N3O3 and a molecular weight of 458.35 g/mol. Its IUPAC name is 5-[3-(4-chloro-2-methoxyphenoxy)propyl]-4-(4-chlorophenyl)-2-(2-methyl-1H-imidazol-5-yl)-1,3-oxazole.

Molecular Properties

Compound Name5-[3-(4-chloro-2-methoxyphenoxy)propyl]-4-(4-chlorophenyl)-2-(2-methyl-1H-imidazol-5-yl)-1,3-oxazole
PubChem CID91465133
Molecular FormulaC23H21Cl2N3O3
Molecular Weight458.35 g/mol
Exact Mass457.10
IUPAC Name5-[3-(4-chloro-2-methoxyphenoxy)propyl]-4-(4-chlorophenyl)-2-(2-methyl-1H-imidazol-5-yl)-1,3-oxazole
SMILESCOc1cc(Cl)ccc1OCCCc1oc(-c2cnc(C)[nH]2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C23H21Cl2N3O3/c1-14-26-13-18(27-14)23-28-22(15-5-7-16(24)8-6-15)20(31-23)4-3-11-30-19-10-9-17(25)12-21(19)29-2/h5-10,12-13H,3-4,11H2,1-2H3,(H,26,27)
InChIKeyMFEXAGABFJGEJJ-UHFFFAOYSA-N
XLogP6.37
TPSA73.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.35
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-chloro-2-methoxyphenoxy)propyl]-4-(4-chlorophenyl)-2-(2-methyl-1H-imidazol-5-yl)-1,3-oxazole?
The IUPAC name of 5-[3-(4-chloro-2-methoxyphenoxy)propyl]-4-(4-chlorophenyl)-2-(2-methyl-1H-imidazol-5-yl)-1,3-oxazole (CID 91465133) is 5-[3-(4-chloro-2-methoxyphenoxy)propyl]-4-(4-chlorophenyl)-2-(2-methyl-1H-imidazol-5-yl)-1,3-oxazole.
What is the SMILES notation for 5-[3-(4-chloro-2-methoxyphenoxy)propyl]-4-(4-chlorophenyl)-2-(2-methyl-1H-imidazol-5-yl)-1,3-oxazole?
The canonical SMILES for 5-[3-(4-chloro-2-methoxyphenoxy)propyl]-4-(4-chlorophenyl)-2-(2-methyl-1H-imidazol-5-yl)-1,3-oxazole is COc1cc(Cl)ccc1OCCCc1oc(-c2cnc(C)[nH]2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of 5-[3-(4-chloro-2-methoxyphenoxy)propyl]-4-(4-chlorophenyl)-2-(2-methyl-1H-imidazol-5-yl)-1,3-oxazole?
The InChIKey is MFEXAGABFJGEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N3O3/c1-14-26-13-18(27-14)23-28-22(15-5-7-16(24)8-6-15)20(31-23)4-3-11-30-19-10-9-17(25)12-21(19)29-2/h5-10,12-13H,3-4,11H2,1-2H3,(H,26,27).
What are the key properties of 5-[3-(4-chloro-2-methoxyphenoxy)propyl]-4-(4-chlorophenyl)-2-(2-methyl-1H-imidazol-5-yl)-1,3-oxazole?
5-[3-(4-chloro-2-methoxyphenoxy)propyl]-4-(4-chlorophenyl)-2-(2-methyl-1H-imidazol-5-yl)-1,3-oxazole has a molecular weight of 458.35 g/mol, XLogP of 6.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-chloro-2-methoxyphenoxy)propyl]-4-(4-chlorophenyl)-2-(2-methyl-1H-imidazol-5-yl)-1,3-oxazole is sourced from PubChem (CID 91465133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).