[2,4-dibromo-6-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate

C22H19Br2NO7 — CID 126198950

IUPAC[2,4-dibromo-6-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
SMILESCCC(=O)Oc1c(Br)cc(Br)cc1/C=C1\N=C(c2cc(OC)c(OC)c(OC)c2)OC1=O
InChIInChI=1S/C22H19Br2NO7/c1-5-18(26)31-19-11(6-13(23)10-14(19)24)7-15-22(27)32-21(25-15)12-8-16(28-2)20(30-4)17(9-12)29-3/h6-10H,5H2,1-4H3/b15-7-
InChIKeyZRSBVKJQHQZZRD-CHHVJCJISA-N
MW569.20 g/mol
LogP4.90
Rot. Bonds7

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

[2,4-dibromo-6-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate (PubChem CID 126198950) has the molecular formula C22H19Br2NO7 and a molecular weight of 569.20 g/mol. Its IUPAC name is [2,4-dibromo-6-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate.

Molecular Properties

Compound Name[2,4-dibromo-6-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
PubChem CID126198950
Molecular FormulaC22H19Br2NO7
Molecular Weight569.20 g/mol
Exact Mass566.95
IUPAC Name[2,4-dibromo-6-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
SMILESCCC(=O)Oc1c(Br)cc(Br)cc1/C=C1\N=C(c2cc(OC)c(OC)c(OC)c2)OC1=O
InChIInChI=1S/C22H19Br2NO7/c1-5-18(26)31-19-11(6-13(23)10-14(19)24)7-15-22(27)32-21(25-15)12-8-16(28-2)20(30-4)17(9-12)29-3/h6-10H,5H2,1-4H3/b15-7-
InChIKeyZRSBVKJQHQZZRD-CHHVJCJISA-N
XLogP4.90
TPSA92.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.20
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

[2,4-dibromo-6-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 126200825
[2,4-dibromo-6-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 126195624
[2-bromo-4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] propanoate
CID 19662761
[2,4-dibromo-6-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
CID 126198706
[2-bromo-4-[(Z)-[2-(4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] propanoate
CID 19670560
[2-bromo-4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] propanoate
CID 19672646
[2-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4-bromophenyl] propanoate
CID 126202712
[2,4-dibromo-6-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126202380
(4Z)-2-(3-bromophenyl)-4-[(3,5-dibromo-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6523197
[2-bromo-6-methoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
CID 19667824
[4-bromo-2-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126198871
[2,4-dibromo-6-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 126196076

Frequently Asked Questions

What is the IUPAC name of [2,4-dibromo-6-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate?
The IUPAC name of [2,4-dibromo-6-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate (CID 126198950) is [2,4-dibromo-6-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate.
What is the SMILES notation for [2,4-dibromo-6-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate?
The canonical SMILES for [2,4-dibromo-6-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate is CCC(=O)Oc1c(Br)cc(Br)cc1/C=C1\N=C(c2cc(OC)c(OC)c(OC)c2)OC1=O.
What is the InChIKey of [2,4-dibromo-6-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate?
The InChIKey is ZRSBVKJQHQZZRD-CHHVJCJISA-N. The full InChI is InChI=1S/C22H19Br2NO7/c1-5-18(26)31-19-11(6-13(23)10-14(19)24)7-15-22(27)32-21(25-15)12-8-16(28-2)20(30-4)17(9-12)29-3/h6-10H,5H2,1-4H3/b15-7-.
What are the key properties of [2,4-dibromo-6-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate?
[2,4-dibromo-6-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate has a molecular weight of 569.20 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dibromo-6-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate is sourced from PubChem (CID 126198950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).