(4Z)-2-(2-bromo-4-methoxyphenyl)-4-[(Z)-2-chloro-3-phenylprop-2-enylidene]-1,3-oxazol-5-one

C19H13BrClNO3 — CID 6030089

IUPAC(4Z)-2-(2-bromo-4-methoxyphenyl)-4-[(Z)-2-chloro-3-phenylprop-2-enylidene]-1,3-oxazol-5-one
SMILESCOc1ccc(C2=N/C(=C\C(Cl)=C\c3ccccc3)C(=O)O2)c(Br)c1
InChIInChI=1S/C19H13BrClNO3/c1-24-14-7-8-15(16(20)11-14)18-22-17(19(23)25-18)10-13(21)9-12-5-3-2-4-6-12/h2-11H,1H3/b13-9-,17-10-
InChIKeySSZKUYVHZJKATB-FNIQPLQKSA-N
MW418.67 g/mol
LogP4.92
Rot. Bonds4

About (4Z)-2-(2-bromo-4-methoxyphenyl)-4-[(Z)-2-chloro-3-phenylprop-2-enylidene]-1,3-oxazol-5-one

(4Z)-2-(2-bromo-4-methoxyphenyl)-4-[(Z)-2-chloro-3-phenylprop-2-enylidene]-1,3-oxazol-5-one (PubChem CID 6030089) has the molecular formula C19H13BrClNO3 and a molecular weight of 418.67 g/mol. Its IUPAC name is (4Z)-2-(2-bromo-4-methoxyphenyl)-4-[(Z)-2-chloro-3-phenylprop-2-enylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(2-bromo-4-methoxyphenyl)-4-[(Z)-2-chloro-3-phenylprop-2-enylidene]-1,3-oxazol-5-one
PubChem CID6030089
Molecular FormulaC19H13BrClNO3
Molecular Weight418.67 g/mol
Exact Mass416.98
IUPAC Name(4Z)-2-(2-bromo-4-methoxyphenyl)-4-[(Z)-2-chloro-3-phenylprop-2-enylidene]-1,3-oxazol-5-one
SMILESCOc1ccc(C2=N/C(=C\C(Cl)=C\c3ccccc3)C(=O)O2)c(Br)c1
InChIInChI=1S/C19H13BrClNO3/c1-24-14-7-8-15(16(20)11-14)18-22-17(19(23)25-18)10-13(21)9-12-5-3-2-4-6-12/h2-11H,1H3/b13-9-,17-10-
InChIKeySSZKUYVHZJKATB-FNIQPLQKSA-N
XLogP4.92
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.67
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-2-(2-chloro-4-methoxyphenyl)-4-[(E)-2-methyl-3-phenylprop-2-enylidene]-1,3-oxazol-5-one
CID 6306159
2-(2-bromophenyl)-4-(2-methyl-3-phenylprop-2-enylidene)-1,3-oxazol-5-one
CID 3109504
(4Z)-2-(2-bromo-4-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 6078479
[3-[(Z)-[2-(2-bromo-4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 6525739
(4Z)-2-(4-methoxyphenyl)-4-(2-methyl-3-phenylprop-2-enylidene)-1,3-oxazol-5-one
CID 6952332
2-(2-bromo-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one
CID 4298014
(4Z)-2-(2-bromo-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one
CID 6061769
(4E)-4-[(Z)-2-chloro-3-phenylprop-2-enylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 6268001
4-[(3-bromophenyl)methylidene]-2-(2-chloro-4-methoxyphenyl)-1,3-oxazol-5-one
CID 3585246
(4E)-2-(3-bromophenyl)-4-[(Z)-2-methyl-3-phenylprop-2-enylidene]-1,3-oxazol-5-one
CID 6990746
2-(2,4-dichlorophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3109549
(4Z)-2-(2,4-dichlorophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 831181

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(2-bromo-4-methoxyphenyl)-4-[(Z)-2-chloro-3-phenylprop-2-enylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(2-bromo-4-methoxyphenyl)-4-[(Z)-2-chloro-3-phenylprop-2-enylidene]-1,3-oxazol-5-one (CID 6030089) is (4Z)-2-(2-bromo-4-methoxyphenyl)-4-[(Z)-2-chloro-3-phenylprop-2-enylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(2-bromo-4-methoxyphenyl)-4-[(Z)-2-chloro-3-phenylprop-2-enylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(2-bromo-4-methoxyphenyl)-4-[(Z)-2-chloro-3-phenylprop-2-enylidene]-1,3-oxazol-5-one is COc1ccc(C2=N/C(=C\C(Cl)=C\c3ccccc3)C(=O)O2)c(Br)c1.
What is the InChIKey of (4Z)-2-(2-bromo-4-methoxyphenyl)-4-[(Z)-2-chloro-3-phenylprop-2-enylidene]-1,3-oxazol-5-one?
The InChIKey is SSZKUYVHZJKATB-FNIQPLQKSA-N. The full InChI is InChI=1S/C19H13BrClNO3/c1-24-14-7-8-15(16(20)11-14)18-22-17(19(23)25-18)10-13(21)9-12-5-3-2-4-6-12/h2-11H,1H3/b13-9-,17-10-.
What are the key properties of (4Z)-2-(2-bromo-4-methoxyphenyl)-4-[(Z)-2-chloro-3-phenylprop-2-enylidene]-1,3-oxazol-5-one?
(4Z)-2-(2-bromo-4-methoxyphenyl)-4-[(Z)-2-chloro-3-phenylprop-2-enylidene]-1,3-oxazol-5-one has a molecular weight of 418.67 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(2-bromo-4-methoxyphenyl)-4-[(Z)-2-chloro-3-phenylprop-2-enylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 6030089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).