5-hydroxy-2-(4-hydroxyphenyl)-1,3-benzoxazole-7-carbaldehyde;5-methoxy-2-(4-methoxyphenyl)-1,3-benzoxazole-7-carbaldehyde

C30H22N2O8 — CID 159318497

About 5-hydroxy-2-(4-hydroxyphenyl)-1,3-benzoxazole-7-carbaldehyde;5-methoxy-2-(4-methoxyphenyl)-1,3-benzoxazole-7-carbaldehyde

5-hydroxy-2-(4-hydroxyphenyl)-1,3-benzoxazole-7-carbaldehyde;5-methoxy-2-(4-methoxyphenyl)-1,3-benzoxazole-7-carbaldehyde (PubChem CID 159318497) has the molecular formula C30H22N2O8 and a molecular weight of 538.51 g/mol. Its IUPAC name is 5-hydroxy-2-(4-hydroxyphenyl)-1,3-benzoxazole-7-carbaldehyde;5-methoxy-2-(4-methoxyphenyl)-1,3-benzoxazole-7-carbaldehyde.

Molecular Properties

• Compound Name: 5-hydroxy-2-(4-hydroxyphenyl)-1,3-benzoxazole-7-carbaldehyde;5-methoxy-2-(4-methoxyphenyl)-1,3-benzoxazole-7-carbaldehyde
• PubChem CID: 159318497
• Molecular Formula: C30H22N2O8
• Molecular Weight: 538.51 g/mol
• Exact Mass: 538.14
• IUPAC Name: 5-hydroxy-2-(4-hydroxyphenyl)-1,3-benzoxazole-7-carbaldehyde;5-methoxy-2-(4-methoxyphenyl)-1,3-benzoxazole-7-carbaldehyde
• SMILES: COc1ccc(-c2nc3cc(OC)cc(C=O)c3o2)cc1.O=Cc1cc(O)cc2nc(-c3ccc(O)cc3)oc12
• InChI: InChI=1S/C16H13NO4.C14H9NO4/c1-19-12-5-3-10(4-6-12)16-17-14-8-13(20-2)7-11(9-18)15(14)21-16;16-7-9-5-11(18)6-12-13(9)19-14(15-12)8-1-3-10(17)4-2-8/h3-9H,1-2H3;1-7,17-18H
• InChIKey: LDLMDCVQHXFSGU-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 145.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.51
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-(4-hydroxyphenyl)-1,3-benzoxazole-7-carbaldehyde;5-methoxy-2-(4-methoxyphenyl)-1,3-benzoxazole-7-carbaldehyde?

The IUPAC name of 5-hydroxy-2-(4-hydroxyphenyl)-1,3-benzoxazole-7-carbaldehyde;5-methoxy-2-(4-methoxyphenyl)-1,3-benzoxazole-7-carbaldehyde (CID 159318497) is 5-hydroxy-2-(4-hydroxyphenyl)-1,3-benzoxazole-7-carbaldehyde;5-methoxy-2-(4-methoxyphenyl)-1,3-benzoxazole-7-carbaldehyde.

What is the SMILES notation for 5-hydroxy-2-(4-hydroxyphenyl)-1,3-benzoxazole-7-carbaldehyde;5-methoxy-2-(4-methoxyphenyl)-1,3-benzoxazole-7-carbaldehyde?

The canonical SMILES for 5-hydroxy-2-(4-hydroxyphenyl)-1,3-benzoxazole-7-carbaldehyde;5-methoxy-2-(4-methoxyphenyl)-1,3-benzoxazole-7-carbaldehyde is COc1ccc(-c2nc3cc(OC)cc(C=O)c3o2)cc1.O=Cc1cc(O)cc2nc(-c3ccc(O)cc3)oc12.

What is the InChIKey of 5-hydroxy-2-(4-hydroxyphenyl)-1,3-benzoxazole-7-carbaldehyde;5-methoxy-2-(4-methoxyphenyl)-1,3-benzoxazole-7-carbaldehyde?

The InChIKey is LDLMDCVQHXFSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4.C14H9NO4/c1-19-12-5-3-10(4-6-12)16-17-14-8-13(20-2)7-11(9-18)15(14)21-16;16-7-9-5-11(18)6-12-13(9)19-14(15-12)8-1-3-10(17)4-2-8/h3-9H,1-2H3;1-7,17-18H.

What are the key properties of 5-hydroxy-2-(4-hydroxyphenyl)-1,3-benzoxazole-7-carbaldehyde;5-methoxy-2-(4-methoxyphenyl)-1,3-benzoxazole-7-carbaldehyde?

5-hydroxy-2-(4-hydroxyphenyl)-1,3-benzoxazole-7-carbaldehyde;5-methoxy-2-(4-methoxyphenyl)-1,3-benzoxazole-7-carbaldehyde has a molecular weight of 538.51 g/mol, XLogP of 6.04, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-2-(4-hydroxyphenyl)-1,3-benzoxazole-7-carbaldehyde;5-methoxy-2-(4-methoxyphenyl)-1,3-benzoxazole-7-carbaldehyde is sourced from PubChem (CID 159318497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).