[2-bromo-4-[(Z)-[2-(3-bromo-4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenyl] butanoate

C22H18Br2INO5 — CID 19671123

IUPAC[2-bromo-4-[(Z)-[2-(3-bromo-4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenyl] butanoate
SMILESCCCC(=O)Oc1c(Br)cc(/C=C2\N=C(c3ccc(I)c(Br)c3)OC2=O)cc1OCC
InChIInChI=1S/C22H18Br2INO5/c1-3-5-19(27)30-20-15(24)8-12(10-18(20)29-4-2)9-17-22(28)31-21(26-17)13-6-7-16(25)14(23)11-13/h6-11H,3-5H2,1-2H3/b17-9-
InChIKeyGQJJGPGXXOSLSH-MFOYZWKCSA-N
MW663.10 g/mol
LogP6.26
Rot. Bonds7

About [2-bromo-4-[(Z)-[2-(3-bromo-4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenyl] butanoate

[2-bromo-4-[(Z)-[2-(3-bromo-4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenyl] butanoate (PubChem CID 19671123) has the molecular formula C22H18Br2INO5 and a molecular weight of 663.10 g/mol. Its IUPAC name is [2-bromo-4-[(Z)-[2-(3-bromo-4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenyl] butanoate.

Molecular Properties

Compound Name[2-bromo-4-[(Z)-[2-(3-bromo-4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenyl] butanoate
PubChem CID19671123
Molecular FormulaC22H18Br2INO5
Molecular Weight663.10 g/mol
Exact Mass660.86
IUPAC Name[2-bromo-4-[(Z)-[2-(3-bromo-4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenyl] butanoate
SMILESCCCC(=O)Oc1c(Br)cc(/C=C2\N=C(c3ccc(I)c(Br)c3)OC2=O)cc1OCC
InChIInChI=1S/C22H18Br2INO5/c1-3-5-19(27)30-20-15(24)8-12(10-18(20)29-4-2)9-17-22(28)31-21(26-17)13-6-7-16(25)14(23)11-13/h6-11H,3-5H2,1-2H3/b17-9-
InChIKeyGQJJGPGXXOSLSH-MFOYZWKCSA-N
XLogP6.26
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.10
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-bromo-6-ethoxy-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate
CID 19665374
[2-bromo-6-ethoxy-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] butanoate
CID 19674600
(4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19671069
[3-[(Z)-[2-(3-bromo-4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate
CID 19671119
[2-bromo-6-ethoxy-4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 19671927
[2-bromo-6-ethoxy-4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate
CID 19672048
[4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-ethoxyphenyl] butanoate
CID 19662780
(4Z)-4-[[3-bromo-4-[(3-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(3-bromo-4-iodophenyl)-1,3-oxazol-5-one
CID 19671260
(4Z)-4-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(3-bromo-4-iodophenyl)-1,3-oxazol-5-one
CID 19671498
(4Z)-4-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(3-bromo-4-iodophenyl)-1,3-oxazol-5-one
CID 19671151
[2-bromo-6-ethoxy-4-[[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 4029616
[2-chloro-6-ethoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate
CID 19664470

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[(Z)-[2-(3-bromo-4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenyl] butanoate?
The IUPAC name of [2-bromo-4-[(Z)-[2-(3-bromo-4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenyl] butanoate (CID 19671123) is [2-bromo-4-[(Z)-[2-(3-bromo-4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenyl] butanoate.
What is the SMILES notation for [2-bromo-4-[(Z)-[2-(3-bromo-4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenyl] butanoate?
The canonical SMILES for [2-bromo-4-[(Z)-[2-(3-bromo-4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenyl] butanoate is CCCC(=O)Oc1c(Br)cc(/C=C2\N=C(c3ccc(I)c(Br)c3)OC2=O)cc1OCC.
What is the InChIKey of [2-bromo-4-[(Z)-[2-(3-bromo-4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenyl] butanoate?
The InChIKey is GQJJGPGXXOSLSH-MFOYZWKCSA-N. The full InChI is InChI=1S/C22H18Br2INO5/c1-3-5-19(27)30-20-15(24)8-12(10-18(20)29-4-2)9-17-22(28)31-21(26-17)13-6-7-16(25)14(23)11-13/h6-11H,3-5H2,1-2H3/b17-9-.
What are the key properties of [2-bromo-4-[(Z)-[2-(3-bromo-4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenyl] butanoate?
[2-bromo-4-[(Z)-[2-(3-bromo-4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenyl] butanoate has a molecular weight of 663.10 g/mol, XLogP of 6.26, 7 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-bromo-4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenyl] butanoate is sourced from PubChem (CID 19671123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).