(4Z)-4-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one

C25H19BrFNO4 — CID 19665843

IUPAC(4Z)-4-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
SMILESCOc1cc(/C=C2\N=C(c3cccc(F)c3)OC2=O)cc(Br)c1OCc1ccccc1C
InChIInChI=1S/C25H19BrFNO4/c1-15-6-3-4-7-18(15)14-31-23-20(26)10-16(12-22(23)30-2)11-21-25(29)32-24(28-21)17-8-5-9-19(27)13-17/h3-13H,14H2,1-2H3/b21-11-
InChIKeyASOFKVFVYVPQBI-NHDPSOOVSA-N
MW496.33 g/mol
LogP5.83
Rot. Bonds6

About (4Z)-4-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one

(4Z)-4-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one (PubChem CID 19665843) has the molecular formula C25H19BrFNO4 and a molecular weight of 496.33 g/mol. Its IUPAC name is (4Z)-4-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
PubChem CID19665843
Molecular FormulaC25H19BrFNO4
Molecular Weight496.33 g/mol
Exact Mass495.05
IUPAC Name(4Z)-4-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
SMILESCOc1cc(/C=C2\N=C(c3cccc(F)c3)OC2=O)cc(Br)c1OCc1ccccc1C
InChIInChI=1S/C25H19BrFNO4/c1-15-6-3-4-7-18(15)14-31-23-20(26)10-16(12-22(23)30-2)11-21-25(29)32-24(28-21)17-8-5-9-19(27)13-17/h3-13H,14H2,1-2H3/b21-11-
InChIKeyASOFKVFVYVPQBI-NHDPSOOVSA-N
XLogP5.83
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.33
LogP ≤ 55.83
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

(4Z)-4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 19665821
(4Z)-4-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(2-bromophenyl)-1,3-oxazol-5-one
CID 19669261
(4Z)-4-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663651
(4Z)-4-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(3-bromophenyl)-1,3-oxazol-5-one
CID 19669761
(4E)-2-(3-fluorophenyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1274161
(4Z)-4-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one
CID 19667426
(4Z)-4-[[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663654
(4Z)-4-[[3-bromo-4-[(2-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one
CID 19667511
(4Z)-4-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
CID 19668878
(4Z)-4-[[3,5-dibromo-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 19674607
(4Z)-4-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
CID 19668445
(4Z)-4-[[3-bromo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-bromophenyl)-1,3-oxazol-5-one
CID 19662960

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one (CID 19665843) is (4Z)-4-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one is COc1cc(/C=C2\N=C(c3cccc(F)c3)OC2=O)cc(Br)c1OCc1ccccc1C.
What is the InChIKey of (4Z)-4-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one?
The InChIKey is ASOFKVFVYVPQBI-NHDPSOOVSA-N. The full InChI is InChI=1S/C25H19BrFNO4/c1-15-6-3-4-7-18(15)14-31-23-20(26)10-16(12-22(23)30-2)11-21-25(29)32-24(28-21)17-8-5-9-19(27)13-17/h3-13H,14H2,1-2H3/b21-11-.
What are the key properties of (4Z)-4-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one?
(4Z)-4-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one has a molecular weight of 496.33 g/mol, XLogP of 5.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19665843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).