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

C21H20BrNO5 — CID 979107

IUPAC(4Z)-4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
SMILESCOc1ccc(C2=N/C(=C\c3cc(Br)c(OC(C)C)c(OC)c3)C(=O)O2)cc1
InChIInChI=1S/C21H20BrNO5/c1-12(2)27-19-16(22)9-13(11-18(19)26-4)10-17-21(24)28-20(23-17)14-5-7-15(25-3)8-6-14/h5-12H,1-4H3/b17-10-
InChIKeyYUNQQXXCCZRVLS-YVLHZVERSA-N
MW446.30 g/mol
LogP4.60
Rot. Bonds6

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

(4Z)-4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one (PubChem CID 979107) has the molecular formula C21H20BrNO5 and a molecular weight of 446.30 g/mol. Its IUPAC name is (4Z)-4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
PubChem CID979107
Molecular FormulaC21H20BrNO5
Molecular Weight446.30 g/mol
Exact Mass445.05
IUPAC Name(4Z)-4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
SMILESCOc1ccc(C2=N/C(=C\c3cc(Br)c(OC(C)C)c(OC)c3)C(=O)O2)cc1
InChIInChI=1S/C21H20BrNO5/c1-12(2)27-19-16(22)9-13(11-18(19)26-4)10-17-21(24)28-20(23-17)14-5-7-15(25-3)8-6-14/h5-12H,1-4H3/b17-10-
InChIKeyYUNQQXXCCZRVLS-YVLHZVERSA-N
XLogP4.60
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.30
LogP ≤ 54.60
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

(4Z)-4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 19662116
(4Z)-4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663866
(4Z)-2-(4-bromophenyl)-4-[(3,5-dibromo-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19663038
2-(4-methoxyphenyl)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 71903794
(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-4,5-dimethoxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 1353728
2-[4-(difluoromethoxy)phenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3644474
(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-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 19664455
(4Z)-4-[(3,5-dimethoxyphenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
CID 6214719
4-[(3,5-dimethoxyphenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
CID 4816005

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one (CID 979107) is (4Z)-4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one is COc1ccc(C2=N/C(=C\c3cc(Br)c(OC(C)C)c(OC)c3)C(=O)O2)cc1.
What is the InChIKey of (4Z)-4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one?
The InChIKey is YUNQQXXCCZRVLS-YVLHZVERSA-N. The full InChI is InChI=1S/C21H20BrNO5/c1-12(2)27-19-16(22)9-13(11-18(19)26-4)10-17-21(24)28-20(23-17)14-5-7-15(25-3)8-6-14/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-methoxyphenyl)-1,3-oxazol-5-one?
(4Z)-4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one has a molecular weight of 446.30 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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-methoxyphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 979107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).