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

C21H20BrNO4 — CID 2180993

IUPAC(4Z)-4-[[3-bromo-5-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
SMILESCOc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(Br)c1OCC(C)C
InChIInChI=1S/C21H20BrNO4/c1-13(2)12-26-20-17(22)10-14(11-18(20)25-3)9-16-19(23-27-21(16)24)15-7-5-4-6-8-15/h4-11,13H,12H2,1-3H3/b16-9-
InChIKeyXKFSLUIQUCDHJW-SXGWCWSVSA-N
MW430.30 g/mol
LogP4.84
Rot. Bonds6

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

(4Z)-4-[[3-bromo-5-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one (PubChem CID 2180993) 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-(2-methylpropoxy)phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[[3-bromo-5-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
PubChem CID2180993
Molecular FormulaC21H20BrNO4
Molecular Weight430.30 g/mol
Exact Mass429.06
IUPAC Name(4Z)-4-[[3-bromo-5-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
SMILESCOc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(Br)c1OCC(C)C
InChIInChI=1S/C21H20BrNO4/c1-13(2)12-26-20-17(22)10-14(11-18(20)25-3)9-16-19(23-27-21(16)24)15-7-5-4-6-8-15/h4-11,13H,12H2,1-3H3/b16-9-
InChIKeyXKFSLUIQUCDHJW-SXGWCWSVSA-N
XLogP4.84
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.30
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 126085063
(4Z)-4-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 126093737
2-[2-iodo-6-methoxy-4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenoxy]acetic acid
CID 126095539
(4Z)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 685684
(4Z)-4-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 126089017
(4E)-4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 93020868
(4Z)-4-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 126083942
(4E)-4-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-1,2-oxazol-5-one
CID 99889892
(4Z)-4-[[3-bromo-5-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one
CID 21216687
[2-methoxy-4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]-6-prop-2-enylphenyl] benzenesulfonate
CID 126084475
(4Z)-4-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 126084963
4-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 2934765

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[3-bromo-5-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one?
The IUPAC name of (4Z)-4-[[3-bromo-5-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one (CID 2180993) is (4Z)-4-[[3-bromo-5-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[[3-bromo-5-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one?
The canonical SMILES for (4Z)-4-[[3-bromo-5-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one is COc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(Br)c1OCC(C)C.
What is the InChIKey of (4Z)-4-[[3-bromo-5-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one?
The InChIKey is XKFSLUIQUCDHJW-SXGWCWSVSA-N. The full InChI is InChI=1S/C21H20BrNO4/c1-13(2)12-26-20-17(22)10-14(11-18(20)25-3)9-16-19(23-27-21(16)24)15-7-5-4-6-8-15/h4-11,13H,12H2,1-3H3/b16-9-.
What are the key properties of (4Z)-4-[[3-bromo-5-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one?
(4Z)-4-[[3-bromo-5-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one has a molecular weight of 430.30 g/mol, XLogP of 4.84, 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-methylpropoxy)phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one is sourced from PubChem (CID 2180993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).