(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one

C18H14FNO4 — CID 797131

IUPAC(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
SMILESCOc1cccc(/C=C2/N=C(c3ccc(F)cc3)OC2=O)c1OC
InChIInChI=1S/C18H14FNO4/c1-22-15-5-3-4-12(16(15)23-2)10-14-18(21)24-17(20-14)11-6-8-13(19)9-7-11/h3-10H,1-2H3/b14-10+
InChIKeyQPHBWJIVQXJWBM-GXDHUFHOSA-N
MW327.31 g/mol
LogP3.19
Rot. Bonds4

About (4E)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one

(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one (PubChem CID 797131) has the molecular formula C18H14FNO4 and a molecular weight of 327.31 g/mol. Its IUPAC name is (4E)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
PubChem CID797131
Molecular FormulaC18H14FNO4
Molecular Weight327.31 g/mol
Exact Mass327.09
IUPAC Name(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
SMILESCOc1cccc(/C=C2/N=C(c3ccc(F)cc3)OC2=O)c1OC
InChIInChI=1S/C18H14FNO4/c1-22-15-5-3-4-12(16(15)23-2)10-14-18(21)24-17(20-14)11-6-8-13(19)9-7-11/h3-10H,1-2H3/b14-10+
InChIKeyQPHBWJIVQXJWBM-GXDHUFHOSA-N
XLogP3.19
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorophenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 5180948
2-(4-tert-butylphenyl)-4-[(2,3-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3351746
(4Z)-2-(4-fluorophenyl)-4-[(3-methoxy-2-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19669970
(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one
CID 97353715
(4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(3-iodophenyl)-1,3-oxazol-5-one
CID 1354608
(4Z)-4-[[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 19669974
(4Z)-2-(4-fluorophenyl)-4-[[2-[(3-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 19669977
2-(4-fluorophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
CID 3109273
2-phenyl-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3692253
(4Z)-4-[(2-ethoxy-3-methoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 6488534
(4Z)-4-[(2-methoxyphenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 6514787
(4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(5-methylthiophen-2-yl)-1,3-oxazol-5-one
CID 18074330

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one (CID 797131) is (4E)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one is COc1cccc(/C=C2/N=C(c3ccc(F)cc3)OC2=O)c1OC.
What is the InChIKey of (4E)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one?
The InChIKey is QPHBWJIVQXJWBM-GXDHUFHOSA-N. The full InChI is InChI=1S/C18H14FNO4/c1-22-15-5-3-4-12(16(15)23-2)10-14-18(21)24-17(20-14)11-6-8-13(19)9-7-11/h3-10H,1-2H3/b14-10+.
What are the key properties of (4E)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one?
(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one has a molecular weight of 327.31 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 797131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).