[4-[(Z)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dibromophenyl] 4-methylbenzoate

C26H18Br2N2O5 — CID 19666647

IUPAC[4-[(Z)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dibromophenyl] 4-methylbenzoate
SMILESCC(=O)Nc1ccc(C2=N/C(=C\c3cc(Br)c(OC(=O)c4ccc(C)cc4)c(Br)c3)C(=O)O2)cc1
InChIInChI=1S/C26H18Br2N2O5/c1-14-3-5-18(6-4-14)25(32)34-23-20(27)11-16(12-21(23)28)13-22-26(33)35-24(30-22)17-7-9-19(10-8-17)29-15(2)31/h3-13H,1-2H3,(H,29,31)/b22-13-
InChIKeyHQFBQCYKJRKKBF-XKZIYDEJSA-N
MW598.25 g/mol
LogP6.04
Rot. Bonds5

About [4-[(Z)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dibromophenyl] 4-methylbenzoate

[4-[(Z)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dibromophenyl] 4-methylbenzoate (PubChem CID 19666647) has the molecular formula C26H18Br2N2O5 and a molecular weight of 598.25 g/mol. Its IUPAC name is [4-[(Z)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dibromophenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-[(Z)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dibromophenyl] 4-methylbenzoate
PubChem CID19666647
Molecular FormulaC26H18Br2N2O5
Molecular Weight598.25 g/mol
Exact Mass595.96
IUPAC Name[4-[(Z)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dibromophenyl] 4-methylbenzoate
SMILESCC(=O)Nc1ccc(C2=N/C(=C\c3cc(Br)c(OC(=O)c4ccc(C)cc4)c(Br)c3)C(=O)O2)cc1
InChIInChI=1S/C26H18Br2N2O5/c1-14-3-5-18(6-4-14)25(32)34-23-20(27)11-16(12-21(23)28)13-22-26(33)35-24(30-22)17-7-9-19(10-8-17)29-15(2)31/h3-13H,1-2H3,(H,29,31)/b22-13-
InChIKeyHQFBQCYKJRKKBF-XKZIYDEJSA-N
XLogP6.04
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.25
LogP ≤ 56.04
H-Bond Donors ≤ 51
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

[2,6-dibromo-4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzoate
CID 19663118
[2,6-dibromo-4-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzoate
CID 19663928
[2,6-dibromo-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzoate
CID 19674931
N-[4-[(4Z)-4-[[3,5-dibromo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
CID 19666492
[4-[(Z)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-bromo-6-ethoxyphenyl] acetate
CID 19666203
[2,6-dibromo-4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate
CID 19669940
N-[4-[(4Z)-4-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
CID 19666370
N-[4-[(4Z)-4-[(3-bromophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
CID 19666183
[2,6-dimethyl-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 6266237
N-[4-[(4Z)-4-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
CID 19666250
[2-bromo-6-ethoxy-4-[[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 4029616
[2-iodo-6-methoxy-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzoate
CID 19665730

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dibromophenyl] 4-methylbenzoate?
The IUPAC name of [4-[(Z)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dibromophenyl] 4-methylbenzoate (CID 19666647) is [4-[(Z)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dibromophenyl] 4-methylbenzoate.
What is the SMILES notation for [4-[(Z)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dibromophenyl] 4-methylbenzoate?
The canonical SMILES for [4-[(Z)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dibromophenyl] 4-methylbenzoate is CC(=O)Nc1ccc(C2=N/C(=C\c3cc(Br)c(OC(=O)c4ccc(C)cc4)c(Br)c3)C(=O)O2)cc1.
What is the InChIKey of [4-[(Z)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dibromophenyl] 4-methylbenzoate?
The InChIKey is HQFBQCYKJRKKBF-XKZIYDEJSA-N. The full InChI is InChI=1S/C26H18Br2N2O5/c1-14-3-5-18(6-4-14)25(32)34-23-20(27)11-16(12-21(23)28)13-22-26(33)35-24(30-22)17-7-9-19(10-8-17)29-15(2)31/h3-13H,1-2H3,(H,29,31)/b22-13-.
What are the key properties of [4-[(Z)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dibromophenyl] 4-methylbenzoate?
[4-[(Z)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dibromophenyl] 4-methylbenzoate has a molecular weight of 598.25 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dibromophenyl] 4-methylbenzoate is sourced from PubChem (CID 19666647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).