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

C20H14BrCl2NO5 — CID 19672646

IUPAC[2-bromo-4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] propanoate
SMILESCCC(=O)Oc1c(Br)cc(/C=C2\N=C(c3ccc(Cl)c(Cl)c3)OC2=O)cc1OC
InChIInChI=1S/C20H14BrCl2NO5/c1-3-17(25)28-18-12(21)6-10(8-16(18)27-2)7-15-20(26)29-19(24-15)11-4-5-13(22)14(23)9-11/h4-9H,3H2,1-2H3/b15-7-
InChIKeyXXTWCLOZKHNOTL-CHHVJCJISA-N
MW499.14 g/mol
LogP5.42
Rot. Bonds5

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

[2-bromo-4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] propanoate (PubChem CID 19672646) has the molecular formula C20H14BrCl2NO5 and a molecular weight of 499.14 g/mol. Its IUPAC name is [2-bromo-4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] propanoate.

Molecular Properties

Compound Name[2-bromo-4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] propanoate
PubChem CID19672646
Molecular FormulaC20H14BrCl2NO5
Molecular Weight499.14 g/mol
Exact Mass496.94
IUPAC Name[2-bromo-4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] propanoate
SMILESCCC(=O)Oc1c(Br)cc(/C=C2\N=C(c3ccc(Cl)c(Cl)c3)OC2=O)cc1OC
InChIInChI=1S/C20H14BrCl2NO5/c1-3-17(25)28-18-12(21)6-10(8-16(18)27-2)7-15-20(26)29-19(24-15)11-4-5-13(22)14(23)9-11/h4-9H,3H2,1-2H3/b15-7-
InChIKeyXXTWCLOZKHNOTL-CHHVJCJISA-N
XLogP5.42
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.14
LogP ≤ 55.42
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
[4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] propanoate
CID 19672654
[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-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
CID 19667343
[2-bromo-6-methoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
CID 19667824
[4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenyl] propanoate
CID 19672634
[4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dimethoxyphenyl] acetate
CID 19672584
(4Z)-4-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-1,3-oxazol-5-one
CID 19672610
[4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] butanoate
CID 19672659
[4-[(Z)-[2-(3-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-methoxyphenyl] butanoate
CID 19669715
[2-chloro-6-methoxy-4-[[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate
CID 78414618
[2-chloro-6-methoxy-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] butanoate
CID 19674602

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] propanoate?
The IUPAC name of [2-bromo-4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] propanoate (CID 19672646) is [2-bromo-4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] propanoate.
What is the SMILES notation for [2-bromo-4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] propanoate?
The canonical SMILES for [2-bromo-4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] propanoate is CCC(=O)Oc1c(Br)cc(/C=C2\N=C(c3ccc(Cl)c(Cl)c3)OC2=O)cc1OC.
What is the InChIKey of [2-bromo-4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] propanoate?
The InChIKey is XXTWCLOZKHNOTL-CHHVJCJISA-N. The full InChI is InChI=1S/C20H14BrCl2NO5/c1-3-17(25)28-18-12(21)6-10(8-16(18)27-2)7-15-20(26)29-19(24-15)11-4-5-13(22)14(23)9-11/h4-9H,3H2,1-2H3/b15-7-.
What are the key properties of [2-bromo-4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] propanoate?
[2-bromo-4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] propanoate has a molecular weight of 499.14 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] propanoate is sourced from PubChem (CID 19672646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).