[4-[[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-[(2-fluorobenzoyl)amino]acetate

C26H18F2N2O6 — CID 5183358

IUPAC[4-[[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-[(2-fluorobenzoyl)amino]acetate
SMILESCOc1cc(C=C2N=C(c3ccccc3F)OC2=O)ccc1OC(=O)CNC(=O)c1ccccc1F
InChIInChI=1S/C26H18F2N2O6/c1-34-22-13-15(12-20-26(33)36-25(30-20)17-7-3-5-9-19(17)28)10-11-21(22)35-23(31)14-29-24(32)16-6-2-4-8-18(16)27/h2-13H,14H2,1H3,(H,29,32)
InChIKeyRDAMKZJFXXTIMG-UHFFFAOYSA-N
MW492.43 g/mol
LogP3.65
Rot. Bonds7

About [4-[[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-[(2-fluorobenzoyl)amino]acetate

[4-[[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-[(2-fluorobenzoyl)amino]acetate (PubChem CID 5183358) has the molecular formula C26H18F2N2O6 and a molecular weight of 492.43 g/mol. Its IUPAC name is [4-[[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-[(2-fluorobenzoyl)amino]acetate.

Molecular Properties

Compound Name[4-[[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-[(2-fluorobenzoyl)amino]acetate
PubChem CID5183358
Molecular FormulaC26H18F2N2O6
Molecular Weight492.43 g/mol
Exact Mass492.11
IUPAC Name[4-[[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-[(2-fluorobenzoyl)amino]acetate
SMILESCOc1cc(C=C2N=C(c3ccccc3F)OC2=O)ccc1OC(=O)CNC(=O)c1ccccc1F
InChIInChI=1S/C26H18F2N2O6/c1-34-22-13-15(12-20-26(33)36-25(30-20)17-7-3-5-9-19(17)28)10-11-21(22)35-23(31)14-29-24(32)16-6-2-4-8-18(16)27/h2-13H,14H2,1H3,(H,29,32)
InChIKeyRDAMKZJFXXTIMG-UHFFFAOYSA-N
XLogP3.65
TPSA103.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.43
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 4543787
[4-[[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 2936072
4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
CID 2875047
[2-methoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
CID 19667791
[4-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-fluorobenzoate
CID 126011364
4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
CID 3369007
(4Z)-2-(2-fluorophenyl)-4-[[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 1008525
[4-[(E)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dimethoxyphenyl] propanoate
CID 1098966
2-(2-fluorophenyl)-4-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 2875008
(4E)-2-(2-fluorophenyl)-4-[(4-methoxy-3-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 108937214
[4-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 2894733
(4E)-4-[(3-butoxy-4-methoxyphenyl)methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
CID 75460170

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-[(2-fluorobenzoyl)amino]acetate?
The IUPAC name of [4-[[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-[(2-fluorobenzoyl)amino]acetate (CID 5183358) is [4-[[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-[(2-fluorobenzoyl)amino]acetate.
What is the SMILES notation for [4-[[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-[(2-fluorobenzoyl)amino]acetate?
The canonical SMILES for [4-[[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-[(2-fluorobenzoyl)amino]acetate is COc1cc(C=C2N=C(c3ccccc3F)OC2=O)ccc1OC(=O)CNC(=O)c1ccccc1F.
What is the InChIKey of [4-[[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-[(2-fluorobenzoyl)amino]acetate?
The InChIKey is RDAMKZJFXXTIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F2N2O6/c1-34-22-13-15(12-20-26(33)36-25(30-20)17-7-3-5-9-19(17)28)10-11-21(22)35-23(31)14-29-24(32)16-6-2-4-8-18(16)27/h2-13H,14H2,1H3,(H,29,32).
What are the key properties of [4-[[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-[(2-fluorobenzoyl)amino]acetate?
[4-[[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-[(2-fluorobenzoyl)amino]acetate has a molecular weight of 492.43 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-[(2-fluorobenzoyl)amino]acetate is sourced from PubChem (CID 5183358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).