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

C24H15Br2NO4 — CID 19663928

IUPAC[2,6-dibromo-4-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2c(Br)cc(/C=C3\N=C(c4ccccc4)OC3=O)cc2Br)cc1
InChIInChI=1S/C24H15Br2NO4/c1-14-7-9-17(10-8-14)23(28)30-21-18(25)11-15(12-19(21)26)13-20-24(29)31-22(27-20)16-5-3-2-4-6-16/h2-13H,1H3/b20-13-
InChIKeyNPNGWXQSFJREEW-MOSHPQCFSA-N
MW541.20 g/mol
LogP6.08
Rot. Bonds4

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

[2,6-dibromo-4-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzoate (PubChem CID 19663928) has the molecular formula C24H15Br2NO4 and a molecular weight of 541.20 g/mol. Its IUPAC name is [2,6-dibromo-4-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[2,6-dibromo-4-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzoate
PubChem CID19663928
Molecular FormulaC24H15Br2NO4
Molecular Weight541.20 g/mol
Exact Mass538.94
IUPAC Name[2,6-dibromo-4-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2c(Br)cc(/C=C3\N=C(c4ccccc4)OC3=O)cc2Br)cc1
InChIInChI=1S/C24H15Br2NO4/c1-14-7-9-17(10-8-14)23(28)30-21-18(25)11-15(12-19(21)26)13-20-24(29)31-22(27-20)16-5-3-2-4-6-16/h2-13H,1H3/b20-13-
InChIKeyNPNGWXQSFJREEW-MOSHPQCFSA-N
XLogP6.08
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.20
LogP ≤ 56.08
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

[2,6-dibromo-4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzoate
CID 19663118
[2,6-dibromo-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzoate
CID 19674931
[4-[(Z)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dibromophenyl] 4-methylbenzoate
CID 19666647
[2-iodo-6-methoxy-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzoate
CID 19665730
[2,6-dibromo-4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate
CID 19669940
[2,6-dibromo-4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 19669478
[4-[[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 1041697
[2,6-dibromo-4-[(Z)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 19669024
[2-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzoate
CID 3648862
[2-bromo-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 19667607
[4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 4-methylbenzoate
CID 19669587
[2,6-dimethyl-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 19665351

Frequently Asked Questions

What is the IUPAC name of [2,6-dibromo-4-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzoate?
The IUPAC name of [2,6-dibromo-4-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzoate (CID 19663928) is [2,6-dibromo-4-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [2,6-dibromo-4-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzoate?
The canonical SMILES for [2,6-dibromo-4-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2c(Br)cc(/C=C3\N=C(c4ccccc4)OC3=O)cc2Br)cc1.
What is the InChIKey of [2,6-dibromo-4-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzoate?
The InChIKey is NPNGWXQSFJREEW-MOSHPQCFSA-N. The full InChI is InChI=1S/C24H15Br2NO4/c1-14-7-9-17(10-8-14)23(28)30-21-18(25)11-15(12-19(21)26)13-20-24(29)31-22(27-20)16-5-3-2-4-6-16/h2-13H,1H3/b20-13-.
What are the key properties of [2,6-dibromo-4-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzoate?
[2,6-dibromo-4-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzoate has a molecular weight of 541.20 g/mol, XLogP of 6.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dibromo-4-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 19663928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).