[2-bromo-6-methoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate

C21H18BrNO5 — CID 19667824

IUPAC[2-bromo-6-methoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
SMILESCCC(=O)Oc1c(Br)cc(/C=C2\N=C(c3ccccc3C)OC2=O)cc1OC
InChIInChI=1S/C21H18BrNO5/c1-4-18(24)27-19-15(22)9-13(11-17(19)26-3)10-16-21(25)28-20(23-16)14-8-6-5-7-12(14)2/h5-11H,4H2,1-3H3/b16-10-
InChIKeyHXQGVBLHXCSMCS-YBEGLDIGSA-N
MW444.28 g/mol
LogP4.43
Rot. Bonds5

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

[2-bromo-6-methoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate (PubChem CID 19667824) has the molecular formula C21H18BrNO5 and a molecular weight of 444.28 g/mol. Its IUPAC name is [2-bromo-6-methoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate.

Molecular Properties

Compound Name[2-bromo-6-methoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
PubChem CID19667824
Molecular FormulaC21H18BrNO5
Molecular Weight444.28 g/mol
Exact Mass443.04
IUPAC Name[2-bromo-6-methoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
SMILESCCC(=O)Oc1c(Br)cc(/C=C2\N=C(c3ccccc3C)OC2=O)cc1OC
InChIInChI=1S/C21H18BrNO5/c1-4-18(24)27-19-15(22)9-13(11-17(19)26-3)10-16-21(25)28-20(23-16)14-8-6-5-7-12(14)2/h5-11H,4H2,1-3H3/b16-10-
InChIKeyHXQGVBLHXCSMCS-YBEGLDIGSA-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

[2-bromo-4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] propanoate
CID 19662761
[2-methoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
CID 19667791
[2-bromo-4-[(Z)-[2-(4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] propanoate
CID 19670560
[4-[(E)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dimethoxyphenyl] propanoate
CID 1098966
[2,6-dimethoxy-4-[(Z)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] propanoate
CID 993923
[2-bromo-4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] propanoate
CID 19672646
[2-bromo-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
CID 19667343
(4Z)-4-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19667877
(4E)-4-[(3-bromo-4-methoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 56689330
(4Z)-4-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(2-bromophenyl)-1,3-oxazol-5-one
CID 19669261
[2,6-dibromo-4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate
CID 19669245
[2-bromo-6-ethoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate
CID 19668180

Frequently Asked Questions

What is the IUPAC name of [2-bromo-6-methoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate?
The IUPAC name of [2-bromo-6-methoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate (CID 19667824) is [2-bromo-6-methoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate.
What is the SMILES notation for [2-bromo-6-methoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate?
The canonical SMILES for [2-bromo-6-methoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate is CCC(=O)Oc1c(Br)cc(/C=C2\N=C(c3ccccc3C)OC2=O)cc1OC.
What is the InChIKey of [2-bromo-6-methoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate?
The InChIKey is HXQGVBLHXCSMCS-YBEGLDIGSA-N. The full InChI is InChI=1S/C21H18BrNO5/c1-4-18(24)27-19-15(22)9-13(11-17(19)26-3)10-16-21(25)28-20(23-16)14-8-6-5-7-12(14)2/h5-11H,4H2,1-3H3/b16-10-.
What are the key properties of [2-bromo-6-methoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate?
[2-bromo-6-methoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate 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-methoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate is sourced from PubChem (CID 19667824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).