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

C28H17Br2NO4 — CID 19674931

IUPAC[2,6-dibromo-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2c(Br)cc(/C=C3\N=C(c4ccc5ccccc5c4)OC3=O)cc2Br)cc1
InChIInChI=1S/C28H17Br2NO4/c1-16-6-8-19(9-7-16)27(32)34-25-22(29)12-17(13-23(25)30)14-24-28(33)35-26(31-24)21-11-10-18-4-2-3-5-20(18)15-21/h2-15H,1H3/b24-14-
InChIKeyYXENDFYTGHTQRZ-OYKKKHCWSA-N
MW591.26 g/mol
LogP7.24
Rot. Bonds4

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

[2,6-dibromo-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzoate (PubChem CID 19674931) has the molecular formula C28H17Br2NO4 and a molecular weight of 591.26 g/mol. Its IUPAC name is [2,6-dibromo-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[2,6-dibromo-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzoate
PubChem CID19674931
Molecular FormulaC28H17Br2NO4
Molecular Weight591.26 g/mol
Exact Mass588.95
IUPAC Name[2,6-dibromo-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2c(Br)cc(/C=C3\N=C(c4ccc5ccccc5c4)OC3=O)cc2Br)cc1
InChIInChI=1S/C28H17Br2NO4/c1-16-6-8-19(9-7-16)27(32)34-25-22(29)12-17(13-23(25)30)14-24-28(33)35-26(31-24)21-11-10-18-4-2-3-5-20(18)15-21/h2-15H,1H3/b24-14-
InChIKeyYXENDFYTGHTQRZ-OYKKKHCWSA-N
XLogP7.24
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.26
LogP ≤ 57.24
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzoate
CID 19663118
[4-[(Z)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dibromophenyl] 4-methylbenzoate
CID 19666647
(4Z)-4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 1353728
(4Z)-4-[(3,5-dibromo-4-phenacyloxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 19674900
(4Z)-4-[[3,5-dibromo-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 19674607
[2,6-dibromo-4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate
CID 19669940
(4Z)-4-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 19674913
ethyl 2-[2-bromo-6-ethoxy-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate
CID 19674884
[2,6-dibromo-4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 19669478
[2-bromo-6-ethoxy-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] butanoate
CID 19674600
[2-bromo-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 19667607

Frequently Asked Questions

What is the IUPAC name of [2,6-dibromo-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzoate?
The IUPAC name of [2,6-dibromo-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzoate (CID 19674931) is [2,6-dibromo-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [2,6-dibromo-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzoate?
The canonical SMILES for [2,6-dibromo-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2c(Br)cc(/C=C3\N=C(c4ccc5ccccc5c4)OC3=O)cc2Br)cc1.
What is the InChIKey of [2,6-dibromo-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzoate?
The InChIKey is YXENDFYTGHTQRZ-OYKKKHCWSA-N. The full InChI is InChI=1S/C28H17Br2NO4/c1-16-6-8-19(9-7-16)27(32)34-25-22(29)12-17(13-23(25)30)14-24-28(33)35-26(31-24)21-11-10-18-4-2-3-5-20(18)15-21/h2-15H,1H3/b24-14-.
What are the key properties of [2,6-dibromo-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzoate?
[2,6-dibromo-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzoate has a molecular weight of 591.26 g/mol, XLogP of 7.24, 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)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 19674931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).