[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl (Z)-but-2-enoate

C16H17NO5 — CID 16870045

IUPAC[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl (Z)-but-2-enoate
SMILESC/C=C\C(=O)OCc1cc(-c2ccc(OC)c(OC)c2)on1
InChIInChI=1S/C16H17NO5/c1-4-5-16(18)21-10-12-9-14(22-17-12)11-6-7-13(19-2)15(8-11)20-3/h4-9H,10H2,1-3H3/b5-4-
InChIKeyYDWMROHYYPUAPH-PLNGDYQASA-N
MW303.31 g/mol
LogP2.98
Rot. Bonds6

About [5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl (Z)-but-2-enoate

[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl (Z)-but-2-enoate (PubChem CID 16870045) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is [5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl (Z)-but-2-enoate.

Molecular Properties

Compound Name[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl (Z)-but-2-enoate
PubChem CID16870045
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl (Z)-but-2-enoate
SMILESC/C=C\C(=O)OCc1cc(-c2ccc(OC)c(OC)c2)on1
InChIInChI=1S/C16H17NO5/c1-4-5-16(18)21-10-12-9-14(22-17-12)11-6-7-13(19-2)15(8-11)20-3/h4-9H,10H2,1-3H3/b5-4-
InChIKeyYDWMROHYYPUAPH-PLNGDYQASA-N
XLogP2.98
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl 3,3-diphenylpropanoate
CID 16870133
[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl 2-phenoxyacetate
CID 16870103
[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl 4-(dimethylsulfamoyl)benzoate
CID 16870135
[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 16870134
[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl 3,4-dimethoxybenzoate
CID 16869806
[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl 4-methyl-3-nitrobenzoate
CID 16870087
1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]ethanone
CID 82130829
[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl (Z)-3-phenylprop-2-enoate
CID 16869469
[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 16870154
N-[[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl]cyclopentanecarboxamide
CID 16867224
[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 9019172
(5-phenyl-1,2-oxazol-3-yl)methyl 4-(3,4-dimethoxyphenyl)-4-oxobutanoate
CID 39968645

Frequently Asked Questions

What is the IUPAC name of [5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl (Z)-but-2-enoate?
The IUPAC name of [5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl (Z)-but-2-enoate (CID 16870045) is [5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl (Z)-but-2-enoate.
What is the SMILES notation for [5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl (Z)-but-2-enoate?
The canonical SMILES for [5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl (Z)-but-2-enoate is C/C=C\C(=O)OCc1cc(-c2ccc(OC)c(OC)c2)on1.
What is the InChIKey of [5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl (Z)-but-2-enoate?
The InChIKey is YDWMROHYYPUAPH-PLNGDYQASA-N. The full InChI is InChI=1S/C16H17NO5/c1-4-5-16(18)21-10-12-9-14(22-17-12)11-6-7-13(19-2)15(8-11)20-3/h4-9H,10H2,1-3H3/b5-4-.
What are the key properties of [5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl (Z)-but-2-enoate?
[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl (Z)-but-2-enoate has a molecular weight of 303.31 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl (Z)-but-2-enoate is sourced from PubChem (CID 16870045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).