3-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-oxazol-5-one

C14H15NO5 — CID 4092012

IUPAC3-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-oxazol-5-one
SMILESCOc1cc(C=C2C(=O)ON=C2C)cc(OC)c1OC
InChIInChI=1S/C14H15NO5/c1-8-10(14(16)20-15-8)5-9-6-11(17-2)13(19-4)12(7-9)18-3/h5-7H,1-4H3
InChIKeyGQXDKDNZGSLHJM-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.03
Rot. Bonds4

About 3-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-oxazol-5-one

3-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-oxazol-5-one (PubChem CID 4092012) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is 3-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-oxazol-5-one.

Molecular Properties

Compound Name3-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-oxazol-5-one
PubChem CID4092012
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name3-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-oxazol-5-one
SMILESCOc1cc(C=C2C(=O)ON=C2C)cc(OC)c1OC
InChIInChI=1S/C14H15NO5/c1-8-10(14(16)20-15-8)5-9-6-11(17-2)13(19-4)12(7-9)18-3/h5-7H,1-4H3
InChIKeyGQXDKDNZGSLHJM-UHFFFAOYSA-N
XLogP2.03
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Related Compounds

3,4,5-Trimethoxycinnamic acid
CID 735755
Methyl 3,4,5-trimethoxycinnamate
CID 735846
4-(3-Ethoxy-4-hydroxy-benzylidene)-3-methyl-4H-isoxazol-5-one
CID 702158
2-methylbenzo-1,4-quinone 4-[O-(3,4,5-trimethoxybenzoyl)oxime]
CID 5396556
trans-Sinapate
CID 54710960
(3-Phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl 3,4,5-trimethoxybenzoate
CID 2978664
4-Benzo[1,3]dioxol-5-ylmethylene-3-methyl-4H-isoxazol-5-one
CID 12301241
(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 809304
2-Methyl-4-(3,4,5-trimethoxy-benzylidene)-4H-oxazol-5-one
CID 1712853
(2E)-3-(3,4,5-trimethoxyphenyl)acrylic acid
CID 7021
2,6-dimethylbenzo-1,4-quinone 1-[O-(3,4,5-trimethoxybenzoyl)oxime]
CID 710888
4-[4-(benzyloxy)-3-ethoxybenzylidene]-3-methyl-5(4H)-isoxazolone
CID 745143

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-oxazol-5-one?
The IUPAC name of 3-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-oxazol-5-one (CID 4092012) is 3-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-oxazol-5-one.
What is the SMILES notation for 3-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-oxazol-5-one?
The canonical SMILES for 3-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-oxazol-5-one is COc1cc(C=C2C(=O)ON=C2C)cc(OC)c1OC.
What is the InChIKey of 3-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-oxazol-5-one?
The InChIKey is GQXDKDNZGSLHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5/c1-8-10(14(16)20-15-8)5-9-6-11(17-2)13(19-4)12(7-9)18-3/h5-7H,1-4H3.
What are the key properties of 3-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-oxazol-5-one?
3-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-oxazol-5-one has a molecular weight of 277.28 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-oxazol-5-one is sourced from PubChem (CID 4092012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).