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

C21H20BrNO4 — CID 19662116

IUPAC(4Z)-4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
SMILESCOc1cc(/C=C2\N=C(c3ccc(C)cc3)OC2=O)cc(Br)c1OC(C)C
InChIInChI=1S/C21H20BrNO4/c1-12(2)26-19-16(22)9-14(11-18(19)25-4)10-17-21(24)27-20(23-17)15-7-5-13(3)6-8-15/h5-12H,1-4H3/b17-10-
InChIKeyIYSKQLPIVCBOJR-YVLHZVERSA-N
MW430.30 g/mol
LogP4.90
Rot. Bonds5

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

(4Z)-4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one (PubChem CID 19662116) has the molecular formula C21H20BrNO4 and a molecular weight of 430.30 g/mol. Its IUPAC name is (4Z)-4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
PubChem CID19662116
Molecular FormulaC21H20BrNO4
Molecular Weight430.30 g/mol
Exact Mass429.06
IUPAC Name(4Z)-4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
SMILESCOc1cc(/C=C2\N=C(c3ccc(C)cc3)OC2=O)cc(Br)c1OC(C)C
InChIInChI=1S/C21H20BrNO4/c1-12(2)26-19-16(22)9-14(11-18(19)25-4)10-17-21(24)27-20(23-17)15-7-5-13(3)6-8-15/h5-12H,1-4H3/b17-10-
InChIKeyIYSKQLPIVCBOJR-YVLHZVERSA-N
XLogP4.90
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.30
LogP ≤ 54.90
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-propan-2-yloxyphenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
CID 979107
(4Z)-4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663866
(4Z)-4-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 19662119
(4Z)-4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 19664455
(4Z)-2-(4-bromophenyl)-4-[(3,5-dibromo-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19663038
(4Z)-4-[(3-bromo-4-butoxy-5-methoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 19662099
4-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 3451091
(4Z)-4-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one
CID 7963889
(4Z)-4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 1353728
4-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 2875011
(4Z)-4-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 2199045
(4Z)-4-[(3,5-dibromo-4-propan-2-yloxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 19666059

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one (CID 19662116) is (4Z)-4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one is COc1cc(/C=C2\N=C(c3ccc(C)cc3)OC2=O)cc(Br)c1OC(C)C.
What is the InChIKey of (4Z)-4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one?
The InChIKey is IYSKQLPIVCBOJR-YVLHZVERSA-N. The full InChI is InChI=1S/C21H20BrNO4/c1-12(2)26-19-16(22)9-14(11-18(19)25-4)10-17-21(24)27-20(23-17)15-7-5-13(3)6-8-15/h5-12H,1-4H3/b17-10-.
What are the key properties of (4Z)-4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one?
(4Z)-4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one has a molecular weight of 430.30 g/mol, XLogP of 4.90, 5 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-propan-2-yloxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19662116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).