2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(1,3-oxazol-2-yl)ethenyl]benzoic acid

C18H19NO5 — CID 86345145

IUPAC2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(1,3-oxazol-2-yl)ethenyl]benzoic acid
SMILESCOc1cc(/C=C/c2ncco2)c(C(=O)O)c(O)c1CC=C(C)C
InChIInChI=1S/C18H19NO5/c1-11(2)4-6-13-14(23-3)10-12(16(17(13)20)18(21)22)5-7-15-19-8-9-24-15/h4-5,7-10,20H,6H2,1-3H3,(H,21,22)/b7-5+
InChIKeyYOWJIJOQFZBGCB-FNORWQNLSA-N
MW329.35 g/mol
LogP3.77
Rot. Bonds6

About 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(1,3-oxazol-2-yl)ethenyl]benzoic acid

2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(1,3-oxazol-2-yl)ethenyl]benzoic acid (PubChem CID 86345145) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(1,3-oxazol-2-yl)ethenyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(1,3-oxazol-2-yl)ethenyl]benzoic acid
PubChem CID86345145
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(1,3-oxazol-2-yl)ethenyl]benzoic acid
SMILESCOc1cc(/C=C/c2ncco2)c(C(=O)O)c(O)c1CC=C(C)C
InChIInChI=1S/C18H19NO5/c1-11(2)4-6-13-14(23-3)10-12(16(17(13)20)18(21)22)5-7-15-19-8-9-24-15/h4-5,7-10,20H,6H2,1-3H3,(H,21,22)/b7-5+
InChIKeyYOWJIJOQFZBGCB-FNORWQNLSA-N
XLogP3.77
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(1,3-oxazol-2-yl)ethenyl]benzoic acid?
The IUPAC name of 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(1,3-oxazol-2-yl)ethenyl]benzoic acid (CID 86345145) is 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(1,3-oxazol-2-yl)ethenyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(1,3-oxazol-2-yl)ethenyl]benzoic acid?
The canonical SMILES for 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(1,3-oxazol-2-yl)ethenyl]benzoic acid is COc1cc(/C=C/c2ncco2)c(C(=O)O)c(O)c1CC=C(C)C.
What is the InChIKey of 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(1,3-oxazol-2-yl)ethenyl]benzoic acid?
The InChIKey is YOWJIJOQFZBGCB-FNORWQNLSA-N. The full InChI is InChI=1S/C18H19NO5/c1-11(2)4-6-13-14(23-3)10-12(16(17(13)20)18(21)22)5-7-15-19-8-9-24-15/h4-5,7-10,20H,6H2,1-3H3,(H,21,22)/b7-5+.
What are the key properties of 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(1,3-oxazol-2-yl)ethenyl]benzoic acid?
2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(1,3-oxazol-2-yl)ethenyl]benzoic acid has a molecular weight of 329.35 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(1,3-oxazol-2-yl)ethenyl]benzoic acid is sourced from PubChem (CID 86345145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).