[2-bromo-6-ethoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate

C26H19BrClNO5 — CID 19668180

IUPAC[2-bromo-6-ethoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate
SMILESCCOc1cc(/C=C2\N=C(c3ccccc3C)OC2=O)cc(Br)c1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H19BrClNO5/c1-3-32-22-14-16(12-20(27)23(22)33-25(30)17-8-10-18(28)11-9-17)13-21-26(31)34-24(29-21)19-7-5-4-6-15(19)2/h4-14H,3H2,1-2H3/b21-13-
InChIKeyIQWIVJYREQIKSW-BKUYFWCQSA-N
MW540.80 g/mol
LogP6.37
Rot. Bonds6

About [2-bromo-6-ethoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate

[2-bromo-6-ethoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate (PubChem CID 19668180) has the molecular formula C26H19BrClNO5 and a molecular weight of 540.80 g/mol. Its IUPAC name is [2-bromo-6-ethoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[2-bromo-6-ethoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate
PubChem CID19668180
Molecular FormulaC26H19BrClNO5
Molecular Weight540.80 g/mol
Exact Mass539.01
IUPAC Name[2-bromo-6-ethoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate
SMILESCCOc1cc(/C=C2\N=C(c3ccccc3C)OC2=O)cc(Br)c1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H19BrClNO5/c1-3-32-22-14-16(12-20(27)23(22)33-25(30)17-8-10-18(28)11-9-17)13-21-26(31)34-24(29-21)19-7-5-4-6-15(19)2/h4-14H,3H2,1-2H3/b21-13-
InChIKeyIQWIVJYREQIKSW-BKUYFWCQSA-N
XLogP6.37
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.80
LogP ≤ 56.37
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-ethoxyphenyl] 4-chlorobenzoate
CID 19663115
[4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-ethoxyphenyl] benzoate
CID 19669483
[2-bromo-6-ethoxy-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate
CID 19664709
(4Z)-4-[[3-bromo-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19668036
(4Z)-4-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19668204
[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-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate
CID 19662184
[4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate
CID 19668176
[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-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19667869
[2-bromo-6-ethoxy-4-[(Z)-[2-(4-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 19673374
(4Z)-4-[(3,5-dibromo-4-phenacyloxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19668153

Frequently Asked Questions

What is the IUPAC name of [2-bromo-6-ethoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [2-bromo-6-ethoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate (CID 19668180) is [2-bromo-6-ethoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [2-bromo-6-ethoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [2-bromo-6-ethoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate is CCOc1cc(/C=C2\N=C(c3ccccc3C)OC2=O)cc(Br)c1OC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-bromo-6-ethoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate?
The InChIKey is IQWIVJYREQIKSW-BKUYFWCQSA-N. The full InChI is InChI=1S/C26H19BrClNO5/c1-3-32-22-14-16(12-20(27)23(22)33-25(30)17-8-10-18(28)11-9-17)13-21-26(31)34-24(29-21)19-7-5-4-6-15(19)2/h4-14H,3H2,1-2H3/b21-13-.
What are the key properties of [2-bromo-6-ethoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate?
[2-bromo-6-ethoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate has a molecular weight of 540.80 g/mol, XLogP of 6.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-6-ethoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 19668180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).