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

C15H13NO4 — CID 2287927

IUPAC(4E)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methylidene-1,2-oxazolidin-5-one
SMILESC#CCOc1ccc(/C=c2\c(=C)[nH]oc2=O)cc1OC
InChIInChI=1S/C15H13NO4/c1-4-7-19-13-6-5-11(9-14(13)18-3)8-12-10(2)16-20-15(12)17/h1,5-6,8-9,16H,2,7H2,3H3/b12-8+
InChIKeyZOJQVPIKWWEVQB-XYOKQWHBSA-N
MW271.27 g/mol
LogP0.23
Rot. Bonds4

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

(4E)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methylidene-1,2-oxazolidin-5-one (PubChem CID 2287927) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is (4E)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methylidene-1,2-oxazolidin-5-one.

Molecular Properties

Compound Name(4E)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methylidene-1,2-oxazolidin-5-one
PubChem CID2287927
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Name(4E)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methylidene-1,2-oxazolidin-5-one
SMILESC#CCOc1ccc(/C=c2\c(=C)[nH]oc2=O)cc1OC
InChIInChI=1S/C15H13NO4/c1-4-7-19-13-6-5-11(9-14(13)18-3)8-12-10(2)16-20-15(12)17/h1,5-6,8-9,16H,2,7H2,3H3/b12-8+
InChIKeyZOJQVPIKWWEVQB-XYOKQWHBSA-N
XLogP0.23
TPSA64.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methylidene-1,2-oxazolidin-5-one
CID 2189320
(4E)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methylidene-1,2-oxazolidin-5-one
CID 2189319
4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methylidene-1,2-oxazolidin-5-one
CID 4282741
[2-methoxy-4-[(E)-(3-methylidene-5-oxo-1,2-oxazolidin-4-ylidene)methyl]phenyl] thiophene-2-carboxylate
CID 2285154
4-[(3-bromo-4-ethoxyphenyl)methylidene]-3-methylidene-1,2-oxazolidin-5-one
CID 3631066
(4Z)-4-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-methylidene-1,2-oxazolidin-5-one
CID 2289318
(4Z)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-1H-pyrazol-5-one
CID 50883796
4-[[3-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-methylidene-1,2-oxazolidin-5-one
CID 3280679
2-[2-bromo-4-[(3-methylidene-5-oxo-1,2-oxazolidin-4-ylidene)methyl]phenoxy]acetate
CID 4653109
(5Z)-1-(4-hydroxyphenyl)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 121238131
(4E)-2-(4-methoxyphenyl)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6491479
(5Z)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126049578

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methylidene-1,2-oxazolidin-5-one?
The IUPAC name of (4E)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methylidene-1,2-oxazolidin-5-one (CID 2287927) is (4E)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methylidene-1,2-oxazolidin-5-one.
What is the SMILES notation for (4E)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methylidene-1,2-oxazolidin-5-one?
The canonical SMILES for (4E)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methylidene-1,2-oxazolidin-5-one is C#CCOc1ccc(/C=c2\c(=C)[nH]oc2=O)cc1OC.
What is the InChIKey of (4E)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methylidene-1,2-oxazolidin-5-one?
The InChIKey is ZOJQVPIKWWEVQB-XYOKQWHBSA-N. The full InChI is InChI=1S/C15H13NO4/c1-4-7-19-13-6-5-11(9-14(13)18-3)8-12-10(2)16-20-15(12)17/h1,5-6,8-9,16H,2,7H2,3H3/b12-8+.
What are the key properties of (4E)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methylidene-1,2-oxazolidin-5-one?
(4E)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methylidene-1,2-oxazolidin-5-one has a molecular weight of 271.27 g/mol, XLogP of 0.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methylidene-1,2-oxazolidin-5-one is sourced from PubChem (CID 2287927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).