4-[(3,4-diethoxyphenyl)methylidene]-2-(2-methoxyphenyl)-1,3-oxazol-5-one

C21H21NO5 — CID 2865589

IUPAC4-[(3,4-diethoxyphenyl)methylidene]-2-(2-methoxyphenyl)-1,3-oxazol-5-one
SMILESCCOc1ccc(C=C2N=C(c3ccccc3OC)OC2=O)cc1OCC
InChIInChI=1S/C21H21NO5/c1-4-25-18-11-10-14(13-19(18)26-5-2)12-16-21(23)27-20(22-16)15-8-6-7-9-17(15)24-3/h6-13H,4-5H2,1-3H3
InChIKeyPANRPHCPFHOWMX-UHFFFAOYSA-N
MW367.40 g/mol
LogP3.84
Rot. Bonds7

About 4-[(3,4-diethoxyphenyl)methylidene]-2-(2-methoxyphenyl)-1,3-oxazol-5-one

4-[(3,4-diethoxyphenyl)methylidene]-2-(2-methoxyphenyl)-1,3-oxazol-5-one (PubChem CID 2865589) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is 4-[(3,4-diethoxyphenyl)methylidene]-2-(2-methoxyphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[(3,4-diethoxyphenyl)methylidene]-2-(2-methoxyphenyl)-1,3-oxazol-5-one
PubChem CID2865589
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name4-[(3,4-diethoxyphenyl)methylidene]-2-(2-methoxyphenyl)-1,3-oxazol-5-one
SMILESCCOc1ccc(C=C2N=C(c3ccccc3OC)OC2=O)cc1OCC
InChIInChI=1S/C21H21NO5/c1-4-25-18-11-10-14(13-19(18)26-5-2)12-16-21(23)27-20(22-16)15-8-6-7-9-17(15)24-3/h6-13H,4-5H2,1-3H3
InChIKeyPANRPHCPFHOWMX-UHFFFAOYSA-N
XLogP3.84
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.84
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

(4Z)-2-(2-ethoxyphenyl)-4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 7779113
(4E)-4-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methoxyphenyl)-1,3-oxazol-5-one
CID 6066763
4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
CID 2875047
(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-2-(2-ethoxyphenyl)-1,3-oxazol-5-one
CID 9312966
4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
CID 3369007
(4Z)-2-(5-chloro-2-methoxyphenyl)-4-[(3,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 126009726
2-[4-[(Z)-[2-(2-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 9052142
4-[(4-ethoxyphenyl)methylidene]-2-(2-methoxyphenyl)-1,3-oxazol-5-one
CID 2896918
[2-ethoxy-4-[(E)-[2-(2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-fluorobenzoate
CID 126212043
(4Z)-4-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2-(2-ethoxyphenyl)-1,3-oxazol-5-one
CID 9312987
(4Z)-2-(2-ethoxyphenyl)-4-(naphthalen-2-ylmethylidene)-1,3-oxazol-5-one
CID 7963704
(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 920418

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-diethoxyphenyl)methylidene]-2-(2-methoxyphenyl)-1,3-oxazol-5-one?
The IUPAC name of 4-[(3,4-diethoxyphenyl)methylidene]-2-(2-methoxyphenyl)-1,3-oxazol-5-one (CID 2865589) is 4-[(3,4-diethoxyphenyl)methylidene]-2-(2-methoxyphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for 4-[(3,4-diethoxyphenyl)methylidene]-2-(2-methoxyphenyl)-1,3-oxazol-5-one?
The canonical SMILES for 4-[(3,4-diethoxyphenyl)methylidene]-2-(2-methoxyphenyl)-1,3-oxazol-5-one is CCOc1ccc(C=C2N=C(c3ccccc3OC)OC2=O)cc1OCC.
What is the InChIKey of 4-[(3,4-diethoxyphenyl)methylidene]-2-(2-methoxyphenyl)-1,3-oxazol-5-one?
The InChIKey is PANRPHCPFHOWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5/c1-4-25-18-11-10-14(13-19(18)26-5-2)12-16-21(23)27-20(22-16)15-8-6-7-9-17(15)24-3/h6-13H,4-5H2,1-3H3.
What are the key properties of 4-[(3,4-diethoxyphenyl)methylidene]-2-(2-methoxyphenyl)-1,3-oxazol-5-one?
4-[(3,4-diethoxyphenyl)methylidene]-2-(2-methoxyphenyl)-1,3-oxazol-5-one has a molecular weight of 367.40 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-diethoxyphenyl)methylidene]-2-(2-methoxyphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 2865589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).