2-(3,5-dimethoxyphenyl)-5-hydroxy-1,3-benzoxazole-4-carbaldehyde

C16H13NO5 — CID 155543206

IUPAC2-(3,5-dimethoxyphenyl)-5-hydroxy-1,3-benzoxazole-4-carbaldehyde
SMILESCOc1cc(OC)cc(-c2nc3c(C=O)c(O)ccc3o2)c1
InChIInChI=1S/C16H13NO5/c1-20-10-5-9(6-11(7-10)21-2)16-17-15-12(8-18)13(19)3-4-14(15)22-16/h3-8,19H,1-2H3
InChIKeyZNCSOMLLGYSMOZ-UHFFFAOYSA-N
MW299.28 g/mol
LogP3.03
Rot. Bonds4

About 2-(3,5-dimethoxyphenyl)-5-hydroxy-1,3-benzoxazole-4-carbaldehyde

2-(3,5-dimethoxyphenyl)-5-hydroxy-1,3-benzoxazole-4-carbaldehyde (PubChem CID 155543206) has the molecular formula C16H13NO5 and a molecular weight of 299.28 g/mol. Its IUPAC name is 2-(3,5-dimethoxyphenyl)-5-hydroxy-1,3-benzoxazole-4-carbaldehyde.

Molecular Properties

Compound Name2-(3,5-dimethoxyphenyl)-5-hydroxy-1,3-benzoxazole-4-carbaldehyde
PubChem CID155543206
Molecular FormulaC16H13NO5
Molecular Weight299.28 g/mol
Exact Mass299.08
IUPAC Name2-(3,5-dimethoxyphenyl)-5-hydroxy-1,3-benzoxazole-4-carbaldehyde
SMILESCOc1cc(OC)cc(-c2nc3c(C=O)c(O)ccc3o2)c1
InChIInChI=1S/C16H13NO5/c1-20-10-5-9(6-11(7-10)21-2)16-17-15-12(8-18)13(19)3-4-14(15)22-16/h3-8,19H,1-2H3
InChIKeyZNCSOMLLGYSMOZ-UHFFFAOYSA-N
XLogP3.03
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethoxyphenyl)-5-hydroxy-1,3-benzoxazole-4-carbaldehyde?
The IUPAC name of 2-(3,5-dimethoxyphenyl)-5-hydroxy-1,3-benzoxazole-4-carbaldehyde (CID 155543206) is 2-(3,5-dimethoxyphenyl)-5-hydroxy-1,3-benzoxazole-4-carbaldehyde.
What is the SMILES notation for 2-(3,5-dimethoxyphenyl)-5-hydroxy-1,3-benzoxazole-4-carbaldehyde?
The canonical SMILES for 2-(3,5-dimethoxyphenyl)-5-hydroxy-1,3-benzoxazole-4-carbaldehyde is COc1cc(OC)cc(-c2nc3c(C=O)c(O)ccc3o2)c1.
What is the InChIKey of 2-(3,5-dimethoxyphenyl)-5-hydroxy-1,3-benzoxazole-4-carbaldehyde?
The InChIKey is ZNCSOMLLGYSMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO5/c1-20-10-5-9(6-11(7-10)21-2)16-17-15-12(8-18)13(19)3-4-14(15)22-16/h3-8,19H,1-2H3.
What are the key properties of 2-(3,5-dimethoxyphenyl)-5-hydroxy-1,3-benzoxazole-4-carbaldehyde?
2-(3,5-dimethoxyphenyl)-5-hydroxy-1,3-benzoxazole-4-carbaldehyde has a molecular weight of 299.28 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethoxyphenyl)-5-hydroxy-1,3-benzoxazole-4-carbaldehyde is sourced from PubChem (CID 155543206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).