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

C21H17BrN2O7 — CID 19667343

IUPAC[2-bromo-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
SMILESCCC(=O)Oc1c(Br)cc(/C=C2\N=C(c3ccc([N+](=O)[O-])c(C)c3)OC2=O)cc1OC
InChIInChI=1S/C21H17BrN2O7/c1-4-18(25)30-19-14(22)8-12(10-17(19)29-3)9-15-21(26)31-20(23-15)13-5-6-16(24(27)28)11(2)7-13/h5-10H,4H2,1-3H3/b15-9-
InChIKeyXFXGHVPUAUDHEX-DHDCSXOGSA-N
MW489.28 g/mol
LogP4.33
Rot. Bonds6

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

[2-bromo-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate (PubChem CID 19667343) has the molecular formula C21H17BrN2O7 and a molecular weight of 489.28 g/mol. Its IUPAC name is [2-bromo-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate.

Molecular Properties

Compound Name[2-bromo-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
PubChem CID19667343
Molecular FormulaC21H17BrN2O7
Molecular Weight489.28 g/mol
Exact Mass488.02
IUPAC Name[2-bromo-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
SMILESCCC(=O)Oc1c(Br)cc(/C=C2\N=C(c3ccc([N+](=O)[O-])c(C)c3)OC2=O)cc1OC
InChIInChI=1S/C21H17BrN2O7/c1-4-18(25)30-19-14(22)8-12(10-17(19)29-3)9-15-21(26)31-20(23-15)13-5-6-16(24(27)28)11(2)7-13/h5-10H,4H2,1-3H3/b15-9-
InChIKeyXFXGHVPUAUDHEX-DHDCSXOGSA-N
XLogP4.33
TPSA117.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.28
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-iodo-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
CID 19667351
[2,6-dimethyl-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
CID 19667340
[2-bromo-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 19667607
[2-chloro-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate
CID 19667364
[2,6-dimethoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 19667279
[2-bromo-4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] propanoate
CID 19662761
[2-bromo-4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] propanoate
CID 19672646
ethyl 2-[2-bromo-6-ethoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 19667667
(4Z)-4-[[3-bromo-4-[(2-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one
CID 19667511
[2-bromo-4-[(Z)-[2-(4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] propanoate
CID 19670560
[2-bromo-6-methoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
CID 19667824
(4Z)-4-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one
CID 19667320

Frequently Asked Questions

What is the IUPAC name of [2-bromo-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate?
The IUPAC name of [2-bromo-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate (CID 19667343) is [2-bromo-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate.
What is the SMILES notation for [2-bromo-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate?
The canonical SMILES for [2-bromo-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate is CCC(=O)Oc1c(Br)cc(/C=C2\N=C(c3ccc([N+](=O)[O-])c(C)c3)OC2=O)cc1OC.
What is the InChIKey of [2-bromo-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate?
The InChIKey is XFXGHVPUAUDHEX-DHDCSXOGSA-N. The full InChI is InChI=1S/C21H17BrN2O7/c1-4-18(25)30-19-14(22)8-12(10-17(19)29-3)9-15-21(26)31-20(23-15)13-5-6-16(24(27)28)11(2)7-13/h5-10H,4H2,1-3H3/b15-9-.
What are the key properties of [2-bromo-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate?
[2-bromo-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate has a molecular weight of 489.28 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate is sourced from PubChem (CID 19667343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).