4-[2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-yl]benzene-1,2-diol

C17H15NO5 — CID 70799802

IUPAC4-[2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-yl]benzene-1,2-diol
SMILESCOc1ccc(-c2ncc(-c3ccc(O)c(O)c3)o2)cc1OC
InChIInChI=1S/C17H15NO5/c1-21-14-6-4-11(8-15(14)22-2)17-18-9-16(23-17)10-3-5-12(19)13(20)7-10/h3-9,19-20H,1-2H3
InChIKeyPVXRCIIULJKKQP-UHFFFAOYSA-N
MW313.31 g/mol
LogP3.44
Rot. Bonds4

About 4-[2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-yl]benzene-1,2-diol

4-[2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-yl]benzene-1,2-diol (PubChem CID 70799802) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is 4-[2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-yl]benzene-1,2-diol
PubChem CID70799802
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Name4-[2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-yl]benzene-1,2-diol
SMILESCOc1ccc(-c2ncc(-c3ccc(O)c(O)c3)o2)cc1OC
InChIInChI=1S/C17H15NO5/c1-21-14-6-4-11(8-15(14)22-2)17-18-9-16(23-17)10-3-5-12(19)13(20)7-10/h3-9,19-20H,1-2H3
InChIKeyPVXRCIIULJKKQP-UHFFFAOYSA-N
XLogP3.44
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

5-(3,4-dimethoxyphenyl)-2-propan-2-yl-1,3-oxazole
CID 13268419
2-fluoro-6-methoxy-4-(2-phenyl-1,3-oxazol-5-yl)phenol
CID 155620403
5-[5-(3,4-dimethoxyphenyl)-3-methylfuran-2-yl]-2-methoxyphenol
CID 143935869
5-(3,4-dimethoxyphenyl)-2-[2-(4-methylphenyl)ethynyl]-1,3-oxazole
CID 101495209
2-methoxy-4-(5-methyl-1,3-oxazol-2-yl)aniline
CID 82469941
2-(3,4-dimethoxyphenyl)-5,7,8-trihydroxychromen-4-one
CID 71403910
2-(3,4-dimethoxyphenyl)-5-iodo-1,3,4-oxadiazole
CID 114771479
2-(3,4-dimethoxyphenyl)-6-methyl-[1,3]oxazolo[5,4-b]pyridine
CID 82337852
2-(3-methoxyphenyl)-5-(4-methoxyphenyl)-1,3-oxazole
CID 58157224
2-(3,4-dimethoxyphenyl)pyrimidin-5-amine
CID 43142283
5-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]-2-methylaniline
CID 143054394
CID 167685333
CID 167685333

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-yl]benzene-1,2-diol?
The IUPAC name of 4-[2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-yl]benzene-1,2-diol (CID 70799802) is 4-[2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-yl]benzene-1,2-diol?
The canonical SMILES for 4-[2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-yl]benzene-1,2-diol is COc1ccc(-c2ncc(-c3ccc(O)c(O)c3)o2)cc1OC.
What is the InChIKey of 4-[2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-yl]benzene-1,2-diol?
The InChIKey is PVXRCIIULJKKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5/c1-21-14-6-4-11(8-15(14)22-2)17-18-9-16(23-17)10-3-5-12(19)13(20)7-10/h3-9,19-20H,1-2H3.
What are the key properties of 4-[2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-yl]benzene-1,2-diol?
4-[2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-yl]benzene-1,2-diol has a molecular weight of 313.31 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-yl]benzene-1,2-diol is sourced from PubChem (CID 70799802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).