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

C21H20ClNO5 — CID 126011904

IUPAC(4E)-2-(5-chloro-2-methoxyphenyl)-4-[(2,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCOc1ccc(/C=C2/N=C(c3cc(Cl)ccc3OC)OC2=O)c(OCC)c1
InChIInChI=1S/C21H20ClNO5/c1-4-26-15-8-6-13(19(12-15)27-5-2)10-17-21(24)28-20(23-17)16-11-14(22)7-9-18(16)25-3/h6-12H,4-5H2,1-3H3/b17-10+
InChIKeyUNZASRLKHGRRBM-LICLKQGHSA-N
MW401.85 g/mol
LogP4.49
Rot. Bonds7

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

(4E)-2-(5-chloro-2-methoxyphenyl)-4-[(2,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 126011904) has the molecular formula C21H20ClNO5 and a molecular weight of 401.85 g/mol. Its IUPAC name is (4E)-2-(5-chloro-2-methoxyphenyl)-4-[(2,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(5-chloro-2-methoxyphenyl)-4-[(2,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID126011904
Molecular FormulaC21H20ClNO5
Molecular Weight401.85 g/mol
Exact Mass401.10
IUPAC Name(4E)-2-(5-chloro-2-methoxyphenyl)-4-[(2,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCOc1ccc(/C=C2/N=C(c3cc(Cl)ccc3OC)OC2=O)c(OCC)c1
InChIInChI=1S/C21H20ClNO5/c1-4-26-15-8-6-13(19(12-15)27-5-2)10-17-21(24)28-20(23-17)16-11-14(22)7-9-18(16)25-3/h6-12H,4-5H2,1-3H3/b17-10+
InChIKeyUNZASRLKHGRRBM-LICLKQGHSA-N
XLogP4.49
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 54.49
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

2-(5-chloro-2-methoxyphenyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4208145
(4Z)-2-(4-chlorophenyl)-4-[(2,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1353076
(4Z)-2-(5-chloro-2-methoxyphenyl)-4-[(3,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 126009726
2-(5-chloro-2-methoxyphenyl)-4-[(2,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4262969
2-(2,5-dichlorophenyl)-4-[(2,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4241697
(4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-2-(2-ethoxyphenyl)-1,3-oxazol-5-one
CID 2647754
(4Z)-2-(5-chloro-2-methoxyphenyl)-4-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 126010344
(4Z)-2-(5-chloro-2-methoxyphenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 126009420
[4-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] propanoate
CID 126201423
(4E)-2-(5-chloro-2-methoxyphenyl)-4-[(3-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 96885732
[4-[[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 3-methoxybenzoate
CID 4219950
2-(5-chloro-2-methoxyphenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4593940

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(5-chloro-2-methoxyphenyl)-4-[(2,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(5-chloro-2-methoxyphenyl)-4-[(2,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 126011904) is (4E)-2-(5-chloro-2-methoxyphenyl)-4-[(2,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(5-chloro-2-methoxyphenyl)-4-[(2,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(5-chloro-2-methoxyphenyl)-4-[(2,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one is CCOc1ccc(/C=C2/N=C(c3cc(Cl)ccc3OC)OC2=O)c(OCC)c1.
What is the InChIKey of (4E)-2-(5-chloro-2-methoxyphenyl)-4-[(2,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is UNZASRLKHGRRBM-LICLKQGHSA-N. The full InChI is InChI=1S/C21H20ClNO5/c1-4-26-15-8-6-13(19(12-15)27-5-2)10-17-21(24)28-20(23-17)16-11-14(22)7-9-18(16)25-3/h6-12H,4-5H2,1-3H3/b17-10+.
What are the key properties of (4E)-2-(5-chloro-2-methoxyphenyl)-4-[(2,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one?
(4E)-2-(5-chloro-2-methoxyphenyl)-4-[(2,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 401.85 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(5-chloro-2-methoxyphenyl)-4-[(2,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 126011904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).