4-[5-[4-(3-bromo-4,5-dimethoxyphenyl)-1,3-oxazol-5-yl]-2-methoxyphenoxy]-N-hydroxybutanamide

C22H23BrN2O7 — CID 171344376

IUPAC4-[5-[4-(3-bromo-4,5-dimethoxyphenyl)-1,3-oxazol-5-yl]-2-methoxyphenoxy]-N-hydroxybutanamide
SMILESCOc1ccc(-c2ocnc2-c2cc(Br)c(OC)c(OC)c2)cc1OCCCC(=O)NO
InChIInChI=1S/C22H23BrN2O7/c1-28-16-7-6-13(10-17(16)31-8-4-5-19(26)25-27)21-20(24-12-32-21)14-9-15(23)22(30-3)18(11-14)29-2/h6-7,9-12,27H,4-5,8H2,1-3H3,(H,25,26)
InChIKeyBPXGEDGFPFAGRC-UHFFFAOYSA-N
MW507.34 g/mol
LogP4.46
Rot. Bonds10

About 4-[5-[4-(3-bromo-4,5-dimethoxyphenyl)-1,3-oxazol-5-yl]-2-methoxyphenoxy]-N-hydroxybutanamide

4-[5-[4-(3-bromo-4,5-dimethoxyphenyl)-1,3-oxazol-5-yl]-2-methoxyphenoxy]-N-hydroxybutanamide (PubChem CID 171344376) has the molecular formula C22H23BrN2O7 and a molecular weight of 507.34 g/mol. Its IUPAC name is 4-[5-[4-(3-bromo-4,5-dimethoxyphenyl)-1,3-oxazol-5-yl]-2-methoxyphenoxy]-N-hydroxybutanamide.

Molecular Properties

Compound Name4-[5-[4-(3-bromo-4,5-dimethoxyphenyl)-1,3-oxazol-5-yl]-2-methoxyphenoxy]-N-hydroxybutanamide
PubChem CID171344376
Molecular FormulaC22H23BrN2O7
Molecular Weight507.34 g/mol
Exact Mass506.07
IUPAC Name4-[5-[4-(3-bromo-4,5-dimethoxyphenyl)-1,3-oxazol-5-yl]-2-methoxyphenoxy]-N-hydroxybutanamide
SMILESCOc1ccc(-c2ocnc2-c2cc(Br)c(OC)c(OC)c2)cc1OCCCC(=O)NO
InChIInChI=1S/C22H23BrN2O7/c1-28-16-7-6-13(10-17(16)31-8-4-5-19(26)25-27)21-20(24-12-32-21)14-9-15(23)22(30-3)18(11-14)29-2/h6-7,9-12,27H,4-5,8H2,1-3H3,(H,25,26)
InChIKeyBPXGEDGFPFAGRC-UHFFFAOYSA-N
XLogP4.46
TPSA112.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.34
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(3-bromo-4,5-dimethoxyphenyl)-1,3-oxazol-5-yl]-2-methoxyphenoxy]-N-hydroxybutanamide?
The IUPAC name of 4-[5-[4-(3-bromo-4,5-dimethoxyphenyl)-1,3-oxazol-5-yl]-2-methoxyphenoxy]-N-hydroxybutanamide (CID 171344376) is 4-[5-[4-(3-bromo-4,5-dimethoxyphenyl)-1,3-oxazol-5-yl]-2-methoxyphenoxy]-N-hydroxybutanamide.
What is the SMILES notation for 4-[5-[4-(3-bromo-4,5-dimethoxyphenyl)-1,3-oxazol-5-yl]-2-methoxyphenoxy]-N-hydroxybutanamide?
The canonical SMILES for 4-[5-[4-(3-bromo-4,5-dimethoxyphenyl)-1,3-oxazol-5-yl]-2-methoxyphenoxy]-N-hydroxybutanamide is COc1ccc(-c2ocnc2-c2cc(Br)c(OC)c(OC)c2)cc1OCCCC(=O)NO.
What is the InChIKey of 4-[5-[4-(3-bromo-4,5-dimethoxyphenyl)-1,3-oxazol-5-yl]-2-methoxyphenoxy]-N-hydroxybutanamide?
The InChIKey is BPXGEDGFPFAGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN2O7/c1-28-16-7-6-13(10-17(16)31-8-4-5-19(26)25-27)21-20(24-12-32-21)14-9-15(23)22(30-3)18(11-14)29-2/h6-7,9-12,27H,4-5,8H2,1-3H3,(H,25,26).
What are the key properties of 4-[5-[4-(3-bromo-4,5-dimethoxyphenyl)-1,3-oxazol-5-yl]-2-methoxyphenoxy]-N-hydroxybutanamide?
4-[5-[4-(3-bromo-4,5-dimethoxyphenyl)-1,3-oxazol-5-yl]-2-methoxyphenoxy]-N-hydroxybutanamide has a molecular weight of 507.34 g/mol, XLogP of 4.46, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(3-bromo-4,5-dimethoxyphenyl)-1,3-oxazol-5-yl]-2-methoxyphenoxy]-N-hydroxybutanamide is sourced from PubChem (CID 171344376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).