1-[5-(4-bromo-3,5-dimethoxyphenyl)-1,3-oxazol-2-yl]-2-methoxy-2-(4-morpholin-4-ylphenyl)ethanone

C24H25BrN2O6 — CID 58432139

IUPAC1-[5-(4-bromo-3,5-dimethoxyphenyl)-1,3-oxazol-2-yl]-2-methoxy-2-(4-morpholin-4-ylphenyl)ethanone
SMILESCOc1cc(-c2cnc(C(=O)C(OC)c3ccc(N4CCOCC4)cc3)o2)cc(OC)c1Br
InChIInChI=1S/C24H25BrN2O6/c1-29-18-12-16(13-19(30-2)21(18)25)20-14-26-24(33-20)22(28)23(31-3)15-4-6-17(7-5-15)27-8-10-32-11-9-27/h4-7,12-14,23H,8-11H2,1-3H3
InChIKeyHWGYADXXDZRWNU-UHFFFAOYSA-N
MW517.38 g/mol
LogP4.53
Rot. Bonds8

About 1-[5-(4-bromo-3,5-dimethoxyphenyl)-1,3-oxazol-2-yl]-2-methoxy-2-(4-morpholin-4-ylphenyl)ethanone

1-[5-(4-bromo-3,5-dimethoxyphenyl)-1,3-oxazol-2-yl]-2-methoxy-2-(4-morpholin-4-ylphenyl)ethanone (PubChem CID 58432139) has the molecular formula C24H25BrN2O6 and a molecular weight of 517.38 g/mol. Its IUPAC name is 1-[5-(4-bromo-3,5-dimethoxyphenyl)-1,3-oxazol-2-yl]-2-methoxy-2-(4-morpholin-4-ylphenyl)ethanone.

Molecular Properties

Compound Name1-[5-(4-bromo-3,5-dimethoxyphenyl)-1,3-oxazol-2-yl]-2-methoxy-2-(4-morpholin-4-ylphenyl)ethanone
PubChem CID58432139
Molecular FormulaC24H25BrN2O6
Molecular Weight517.38 g/mol
Exact Mass516.09
IUPAC Name1-[5-(4-bromo-3,5-dimethoxyphenyl)-1,3-oxazol-2-yl]-2-methoxy-2-(4-morpholin-4-ylphenyl)ethanone
SMILESCOc1cc(-c2cnc(C(=O)C(OC)c3ccc(N4CCOCC4)cc3)o2)cc(OC)c1Br
InChIInChI=1S/C24H25BrN2O6/c1-29-18-12-16(13-19(30-2)21(18)25)20-14-26-24(33-20)22(28)23(31-3)15-4-6-17(7-5-15)27-8-10-32-11-9-27/h4-7,12-14,23H,8-11H2,1-3H3
InChIKeyHWGYADXXDZRWNU-UHFFFAOYSA-N
XLogP4.53
TPSA83.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.38
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-bromo-3,5-dimethoxyphenyl)-1,3-oxazol-2-yl]-2-methoxy-2-(4-morpholin-4-ylphenyl)ethanone?
The IUPAC name of 1-[5-(4-bromo-3,5-dimethoxyphenyl)-1,3-oxazol-2-yl]-2-methoxy-2-(4-morpholin-4-ylphenyl)ethanone (CID 58432139) is 1-[5-(4-bromo-3,5-dimethoxyphenyl)-1,3-oxazol-2-yl]-2-methoxy-2-(4-morpholin-4-ylphenyl)ethanone.
What is the SMILES notation for 1-[5-(4-bromo-3,5-dimethoxyphenyl)-1,3-oxazol-2-yl]-2-methoxy-2-(4-morpholin-4-ylphenyl)ethanone?
The canonical SMILES for 1-[5-(4-bromo-3,5-dimethoxyphenyl)-1,3-oxazol-2-yl]-2-methoxy-2-(4-morpholin-4-ylphenyl)ethanone is COc1cc(-c2cnc(C(=O)C(OC)c3ccc(N4CCOCC4)cc3)o2)cc(OC)c1Br.
What is the InChIKey of 1-[5-(4-bromo-3,5-dimethoxyphenyl)-1,3-oxazol-2-yl]-2-methoxy-2-(4-morpholin-4-ylphenyl)ethanone?
The InChIKey is HWGYADXXDZRWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN2O6/c1-29-18-12-16(13-19(30-2)21(18)25)20-14-26-24(33-20)22(28)23(31-3)15-4-6-17(7-5-15)27-8-10-32-11-9-27/h4-7,12-14,23H,8-11H2,1-3H3.
What are the key properties of 1-[5-(4-bromo-3,5-dimethoxyphenyl)-1,3-oxazol-2-yl]-2-methoxy-2-(4-morpholin-4-ylphenyl)ethanone?
1-[5-(4-bromo-3,5-dimethoxyphenyl)-1,3-oxazol-2-yl]-2-methoxy-2-(4-morpholin-4-ylphenyl)ethanone has a molecular weight of 517.38 g/mol, XLogP of 4.53, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-bromo-3,5-dimethoxyphenyl)-1,3-oxazol-2-yl]-2-methoxy-2-(4-morpholin-4-ylphenyl)ethanone is sourced from PubChem (CID 58432139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).