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

C19H11Br2Cl2NO4 — CID 126198706

IUPAC[2,4-dibromo-6-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
SMILESCCC(=O)Oc1c(Br)cc(Br)cc1/C=C1\N=C(c2ccc(Cl)cc2Cl)OC1=O
InChIInChI=1S/C19H11Br2Cl2NO4/c1-2-16(25)27-17-9(5-10(20)7-13(17)21)6-15-19(26)28-18(24-15)12-4-3-11(22)8-14(12)23/h3-8H,2H2,1H3/b15-6-
InChIKeyXSMRYQIEBVZCKH-UUASQNMZSA-N
MW548.01 g/mol
LogP6.18
Rot. Bonds4

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

[2,4-dibromo-6-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate (PubChem CID 126198706) has the molecular formula C19H11Br2Cl2NO4 and a molecular weight of 548.01 g/mol. Its IUPAC name is [2,4-dibromo-6-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate.

Molecular Properties

Compound Name[2,4-dibromo-6-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
PubChem CID126198706
Molecular FormulaC19H11Br2Cl2NO4
Molecular Weight548.01 g/mol
Exact Mass544.84
IUPAC Name[2,4-dibromo-6-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
SMILESCCC(=O)Oc1c(Br)cc(Br)cc1/C=C1\N=C(c2ccc(Cl)cc2Cl)OC1=O
InChIInChI=1S/C19H11Br2Cl2NO4/c1-2-16(25)27-17-9(5-10(20)7-13(17)21)6-15-19(26)28-18(24-15)12-4-3-11(22)8-14(12)23/h3-8H,2H2,1H3/b15-6-
InChIKeyXSMRYQIEBVZCKH-UUASQNMZSA-N
XLogP6.18
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.01
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate
CID 126201711
[2,4-dibromo-6-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126202380
[2,4-dibromo-6-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
CID 126198950
(4Z)-4-[(3,5-dibromo-4-propoxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one
CID 19670036
(4Z)-2-(2-chlorophenyl)-4-[(3,5-dibromo-2-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 21216721
[2,4-dibromo-6-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 126202190
[2,6-dibromo-4-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate
CID 19670415
[4-[(Z)-[2-(2-chloro-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dimethylphenyl] propanoate
CID 19674083
(4Z)-4-[(3-bromo-5-ethoxy-4-phenacyloxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one
CID 19670399
(4Z)-2-(2,4-dichlorophenyl)-4-[(2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6520823
[2-chloro-4-[[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenyl] acetate
CID 3103909
(4Z)-4-[(4,5-dibromofuran-2-yl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one
CID 19670086

Frequently Asked Questions

What is the IUPAC name of [2,4-dibromo-6-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate?
The IUPAC name of [2,4-dibromo-6-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate (CID 126198706) is [2,4-dibromo-6-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate.
What is the SMILES notation for [2,4-dibromo-6-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate?
The canonical SMILES for [2,4-dibromo-6-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate is CCC(=O)Oc1c(Br)cc(Br)cc1/C=C1\N=C(c2ccc(Cl)cc2Cl)OC1=O.
What is the InChIKey of [2,4-dibromo-6-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate?
The InChIKey is XSMRYQIEBVZCKH-UUASQNMZSA-N. The full InChI is InChI=1S/C19H11Br2Cl2NO4/c1-2-16(25)27-17-9(5-10(20)7-13(17)21)6-15-19(26)28-18(24-15)12-4-3-11(22)8-14(12)23/h3-8H,2H2,1H3/b15-6-.
What are the key properties of [2,4-dibromo-6-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate?
[2,4-dibromo-6-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate has a molecular weight of 548.01 g/mol, XLogP of 6.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dibromo-6-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate is sourced from PubChem (CID 126198706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).