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

C20H14ClNO4 — CID 6491462

IUPAC(4E)-2-(2-chlorophenyl)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESC#CCOc1ccc(/C=C2/N=C(c3ccccc3Cl)OC2=O)cc1OC
InChIInChI=1S/C20H14ClNO4/c1-3-10-25-17-9-8-13(12-18(17)24-2)11-16-20(23)26-19(22-16)14-6-4-5-7-15(14)21/h1,4-9,11-12H,10H2,2H3/b16-11+
InChIKeyBUYRLODDDDBDCN-LFIBNONCSA-N
MW367.79 g/mol
LogP3.71
Rot. Bonds5

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

(4E)-2-(2-chlorophenyl)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 6491462) has the molecular formula C20H14ClNO4 and a molecular weight of 367.79 g/mol. Its IUPAC name is (4E)-2-(2-chlorophenyl)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(2-chlorophenyl)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID6491462
Molecular FormulaC20H14ClNO4
Molecular Weight367.79 g/mol
Exact Mass367.06
IUPAC Name(4E)-2-(2-chlorophenyl)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESC#CCOc1ccc(/C=C2/N=C(c3ccccc3Cl)OC2=O)cc1OC
InChIInChI=1S/C20H14ClNO4/c1-3-10-25-17-9-8-13(12-18(17)24-2)11-16-20(23)26-19(22-16)14-6-4-5-7-15(14)21/h1,4-9,11-12H,10H2,2H3/b16-11+
InChIKeyBUYRLODDDDBDCN-LFIBNONCSA-N
XLogP3.71
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.79
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4E)-2-(2-chlorophenyl)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-oxazol-5-one with MolForge

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Related Compounds

2-[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetonitrile
CID 9312808
(4E)-2-(2-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 806080
(4E)-2-(4-methoxyphenyl)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6491479
(4Z)-2-(2-chlorophenyl)-4-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 19664189
(4Z)-2-(2-chlorophenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 19664085
[4-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 2894733
(4Z)-2-(2-chlorophenyl)-4-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19664250
[4-[(E)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methylbenzoate
CID 2179555
[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 19664367
4-[(3,4-diethoxyphenyl)methylidene]-2-(2-methoxyphenyl)-1,3-oxazol-5-one
CID 2865589
(4E)-2-(2-chloro-4,5-difluorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1389478
(4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one
CID 19670161

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(2-chlorophenyl)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(2-chlorophenyl)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 6491462) is (4E)-2-(2-chlorophenyl)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(2-chlorophenyl)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(2-chlorophenyl)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-oxazol-5-one is C#CCOc1ccc(/C=C2/N=C(c3ccccc3Cl)OC2=O)cc1OC.
What is the InChIKey of (4E)-2-(2-chlorophenyl)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is BUYRLODDDDBDCN-LFIBNONCSA-N. The full InChI is InChI=1S/C20H14ClNO4/c1-3-10-25-17-9-8-13(12-18(17)24-2)11-16-20(23)26-19(22-16)14-6-4-5-7-15(14)21/h1,4-9,11-12H,10H2,2H3/b16-11+.
What are the key properties of (4E)-2-(2-chlorophenyl)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-oxazol-5-one?
(4E)-2-(2-chlorophenyl)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 367.79 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(2-chlorophenyl)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 6491462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).