[2-bromo-6-ethoxy-4-[[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate

C21H18BrNO5 — CID 4029616

IUPAC[2-bromo-6-ethoxy-4-[[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
SMILESCCOc1cc(C=C2N=C(c3ccc(C)cc3)OC2=O)cc(Br)c1OC(C)=O
InChIInChI=1S/C21H18BrNO5/c1-4-26-18-11-14(9-16(22)19(18)27-13(3)24)10-17-21(25)28-20(23-17)15-7-5-12(2)6-8-15/h5-11H,4H2,1-3H3
InChIKeyANISYZJNZQZZHP-UHFFFAOYSA-N
MW444.28 g/mol
LogP4.43
Rot. Bonds5

About [2-bromo-6-ethoxy-4-[[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate

[2-bromo-6-ethoxy-4-[[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate (PubChem CID 4029616) has the molecular formula C21H18BrNO5 and a molecular weight of 444.28 g/mol. Its IUPAC name is [2-bromo-6-ethoxy-4-[[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate.

Molecular Properties

Compound Name[2-bromo-6-ethoxy-4-[[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
PubChem CID4029616
Molecular FormulaC21H18BrNO5
Molecular Weight444.28 g/mol
Exact Mass443.04
IUPAC Name[2-bromo-6-ethoxy-4-[[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
SMILESCCOc1cc(C=C2N=C(c3ccc(C)cc3)OC2=O)cc(Br)c1OC(C)=O
InChIInChI=1S/C21H18BrNO5/c1-4-26-18-11-14(9-16(22)19(18)27-13(3)24)10-17-21(25)28-20(23-17)15-7-5-12(2)6-8-15/h5-11H,4H2,1-3H3
InChIKeyANISYZJNZQZZHP-UHFFFAOYSA-N
XLogP4.43
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.28
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[(Z)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-bromo-6-ethoxyphenyl] acetate
CID 19666203
[2-bromo-6-ethoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate
CID 19662184
(4Z)-4-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 19664445
(4Z)-4-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 19662119
[2-bromo-6-ethoxy-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate
CID 19665374
(4Z)-4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 19664455
[2-ethoxy-4-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 46501010
(4Z)-4-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663678
(4E)-4-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 993841
[2,6-dimethyl-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 6266237
[2-ethoxy-6-iodo-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] acetate
CID 5125330
[2-bromo-4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenyl] 4-chlorobenzoate
CID 19663115

Frequently Asked Questions

What is the IUPAC name of [2-bromo-6-ethoxy-4-[[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate?
The IUPAC name of [2-bromo-6-ethoxy-4-[[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate (CID 4029616) is [2-bromo-6-ethoxy-4-[[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate.
What is the SMILES notation for [2-bromo-6-ethoxy-4-[[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate?
The canonical SMILES for [2-bromo-6-ethoxy-4-[[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate is CCOc1cc(C=C2N=C(c3ccc(C)cc3)OC2=O)cc(Br)c1OC(C)=O.
What is the InChIKey of [2-bromo-6-ethoxy-4-[[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate?
The InChIKey is ANISYZJNZQZZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrNO5/c1-4-26-18-11-14(9-16(22)19(18)27-13(3)24)10-17-21(25)28-20(23-17)15-7-5-12(2)6-8-15/h5-11H,4H2,1-3H3.
What are the key properties of [2-bromo-6-ethoxy-4-[[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate?
[2-bromo-6-ethoxy-4-[[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate has a molecular weight of 444.28 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-6-ethoxy-4-[[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate is sourced from PubChem (CID 4029616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).