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

C19H21NO5 — CID 86344234

IUPACmethyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(1,3-oxazol-2-yl)ethenyl]benzoate
SMILESCOC(=O)c1c(/C=C/c2ncco2)cc(OC)c(CC=C(C)C)c1O
InChIInChI=1S/C19H21NO5/c1-12(2)5-7-14-15(23-3)11-13(6-8-16-20-9-10-25-16)17(18(14)21)19(22)24-4/h5-6,8-11,21H,7H2,1-4H3/b8-6+
InChIKeyBTFDZIDPOHRLMI-SOFGYWHQSA-N
MW343.38 g/mol
LogP3.85
Rot. Bonds6

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

methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(1,3-oxazol-2-yl)ethenyl]benzoate (PubChem CID 86344234) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(1,3-oxazol-2-yl)ethenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(1,3-oxazol-2-yl)ethenyl]benzoate
PubChem CID86344234
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Namemethyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(1,3-oxazol-2-yl)ethenyl]benzoate
SMILESCOC(=O)c1c(/C=C/c2ncco2)cc(OC)c(CC=C(C)C)c1O
InChIInChI=1S/C19H21NO5/c1-12(2)5-7-14-15(23-3)11-13(6-8-16-20-9-10-25-16)17(18(14)21)19(22)24-4/h5-6,8-11,21H,7H2,1-4H3/b8-6+
InChIKeyBTFDZIDPOHRLMI-SOFGYWHQSA-N
XLogP3.85
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(1,3-oxazol-2-yl)ethenyl]benzoate?
The IUPAC name of methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(1,3-oxazol-2-yl)ethenyl]benzoate (CID 86344234) is methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(1,3-oxazol-2-yl)ethenyl]benzoate.
What is the SMILES notation for methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(1,3-oxazol-2-yl)ethenyl]benzoate?
The canonical SMILES for methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(1,3-oxazol-2-yl)ethenyl]benzoate is COC(=O)c1c(/C=C/c2ncco2)cc(OC)c(CC=C(C)C)c1O.
What is the InChIKey of methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(1,3-oxazol-2-yl)ethenyl]benzoate?
The InChIKey is BTFDZIDPOHRLMI-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H21NO5/c1-12(2)5-7-14-15(23-3)11-13(6-8-16-20-9-10-25-16)17(18(14)21)19(22)24-4/h5-6,8-11,21H,7H2,1-4H3/b8-6+.
What are the key properties of methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(1,3-oxazol-2-yl)ethenyl]benzoate?
methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(1,3-oxazol-2-yl)ethenyl]benzoate has a molecular weight of 343.38 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(1,3-oxazol-2-yl)ethenyl]benzoate is sourced from PubChem (CID 86344234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).