4-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one

C15H13NO4 — CID 2937111

IUPAC4-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
SMILESC#CCOc1c(C=C2C(=O)ON=C2C)cccc1OC
InChIInChI=1S/C15H13NO4/c1-4-8-19-14-11(6-5-7-13(14)18-3)9-12-10(2)16-20-15(12)17/h1,5-7,9H,8H2,2-3H3
InChIKeyRXHVQFGSGQCOHK-UHFFFAOYSA-N
MW271.27 g/mol
LogP2.02
Rot. Bonds4

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

4-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one (PubChem CID 2937111) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is 4-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name4-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
PubChem CID2937111
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Name4-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
SMILESC#CCOc1c(C=C2C(=O)ON=C2C)cccc1OC
InChIInChI=1S/C15H13NO4/c1-4-8-19-14-11(6-5-7-13(14)18-3)9-12-10(2)16-20-15(12)17/h1,5-7,9H,8H2,2-3H3
InChIKeyRXHVQFGSGQCOHK-UHFFFAOYSA-N
XLogP2.02
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-[(4Z)-4-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 50887029
(NE)-N-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]hydroxylamine
CID 10104391
(4E)-4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one
CID 46499891
2-[2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]acetonitrile
CID 50885383
4-[(2-methoxyphenyl)methylidene]-3-naphthalen-1-yl-1,2-oxazol-5-one
CID 671163
(5Z)-5-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one
CID 9485025
(4E)-4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 93020868
4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 701594
2-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576207
4-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5164265
methyl (2E,5S)-7-ethyl-2-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126040058
2-[2-methoxy-6-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetonitrile
CID 6090733

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
The IUPAC name of 4-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one (CID 2937111) is 4-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one.
What is the SMILES notation for 4-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
The canonical SMILES for 4-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one is C#CCOc1c(C=C2C(=O)ON=C2C)cccc1OC.
What is the InChIKey of 4-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
The InChIKey is RXHVQFGSGQCOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4/c1-4-8-19-14-11(6-5-7-13(14)18-3)9-12-10(2)16-20-15(12)17/h1,5-7,9H,8H2,2-3H3.
What are the key properties of 4-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
4-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one has a molecular weight of 271.27 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one is sourced from PubChem (CID 2937111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).