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

C19H16BrNO4 — CID 4648214

IUPAC4-[(5-bromo-2-methoxyphenyl)methylidene]-2-(2-methoxy-3-methylphenyl)-1,3-oxazol-5-one
SMILESCOc1ccc(Br)cc1C=C1N=C(c2cccc(C)c2OC)OC1=O
InChIInChI=1S/C19H16BrNO4/c1-11-5-4-6-14(17(11)24-3)18-21-15(19(22)25-18)10-12-9-13(20)7-8-16(12)23-2/h4-10H,1-3H3
InChIKeyTYTZKYQDBSQBOD-UHFFFAOYSA-N
MW402.24 g/mol
LogP4.12
Rot. Bonds4

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

4-[(5-bromo-2-methoxyphenyl)methylidene]-2-(2-methoxy-3-methylphenyl)-1,3-oxazol-5-one (PubChem CID 4648214) has the molecular formula C19H16BrNO4 and a molecular weight of 402.24 g/mol. Its IUPAC name is 4-[(5-bromo-2-methoxyphenyl)methylidene]-2-(2-methoxy-3-methylphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[(5-bromo-2-methoxyphenyl)methylidene]-2-(2-methoxy-3-methylphenyl)-1,3-oxazol-5-one
PubChem CID4648214
Molecular FormulaC19H16BrNO4
Molecular Weight402.24 g/mol
Exact Mass401.03
IUPAC Name4-[(5-bromo-2-methoxyphenyl)methylidene]-2-(2-methoxy-3-methylphenyl)-1,3-oxazol-5-one
SMILESCOc1ccc(Br)cc1C=C1N=C(c2cccc(C)c2OC)OC1=O
InChIInChI=1S/C19H16BrNO4/c1-11-5-4-6-14(17(11)24-3)18-21-15(19(22)25-18)10-12-9-13(20)7-8-16(12)23-2/h4-10H,1-3H3
InChIKeyTYTZKYQDBSQBOD-UHFFFAOYSA-N
XLogP4.12
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.24
LogP ≤ 54.12
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

4-[(2,5-dimethoxyphenyl)methylidene]-2-(2-methoxy-3-methylphenyl)-1,3-oxazol-5-one
CID 4648213
(4Z)-4-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19667755
(4Z)-4-[(5-bromo-2-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-1,3-oxazol-5-one
CID 6515517
2-(3-bromophenyl)-4-[(2,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2875015
4-[(4-chlorophenyl)methylidene]-2-(2-methoxy-3-methylphenyl)-1,3-oxazol-5-one
CID 3421760
(4E)-4-[(5-bromo-2-methoxyphenyl)methylidene]-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-one
CID 2432372
(4Z)-4-[(5-bromo-2-methoxyphenyl)methylidene]-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-one
CID 2432374
(4Z)-2-(3-bromophenyl)-4-[(3,5-dibromo-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6523197
(4E)-4-[(3-bromo-4-methoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 56689330
(4Z)-2-(5-bromo-2-methoxyphenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 6174976
(4Z)-4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one
CID 21216669
[4-bromo-2-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 126195710

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-methoxyphenyl)methylidene]-2-(2-methoxy-3-methylphenyl)-1,3-oxazol-5-one?
The IUPAC name of 4-[(5-bromo-2-methoxyphenyl)methylidene]-2-(2-methoxy-3-methylphenyl)-1,3-oxazol-5-one (CID 4648214) is 4-[(5-bromo-2-methoxyphenyl)methylidene]-2-(2-methoxy-3-methylphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for 4-[(5-bromo-2-methoxyphenyl)methylidene]-2-(2-methoxy-3-methylphenyl)-1,3-oxazol-5-one?
The canonical SMILES for 4-[(5-bromo-2-methoxyphenyl)methylidene]-2-(2-methoxy-3-methylphenyl)-1,3-oxazol-5-one is COc1ccc(Br)cc1C=C1N=C(c2cccc(C)c2OC)OC1=O.
What is the InChIKey of 4-[(5-bromo-2-methoxyphenyl)methylidene]-2-(2-methoxy-3-methylphenyl)-1,3-oxazol-5-one?
The InChIKey is TYTZKYQDBSQBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrNO4/c1-11-5-4-6-14(17(11)24-3)18-21-15(19(22)25-18)10-12-9-13(20)7-8-16(12)23-2/h4-10H,1-3H3.
What are the key properties of 4-[(5-bromo-2-methoxyphenyl)methylidene]-2-(2-methoxy-3-methylphenyl)-1,3-oxazol-5-one?
4-[(5-bromo-2-methoxyphenyl)methylidene]-2-(2-methoxy-3-methylphenyl)-1,3-oxazol-5-one has a molecular weight of 402.24 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-methoxyphenyl)methylidene]-2-(2-methoxy-3-methylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 4648214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).