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

C24H13Br2ClINO4 — CID 19672021

IUPAC[2,6-dibromo-4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate
SMILESCc1cc(C2=N/C(=C\c3cc(Br)c(OC(=O)c4ccccc4Cl)c(Br)c3)C(=O)O2)ccc1I
InChIInChI=1S/C24H13Br2ClINO4/c1-12-8-14(6-7-19(12)28)22-29-20(24(31)33-22)11-13-9-16(25)21(17(26)10-13)32-23(30)15-4-2-3-5-18(15)27/h2-11H,1H3/b20-11-
InChIKeyNNQGLFDGAVAAKH-JAIQZWGSSA-N
MW701.54 g/mol
LogP7.34
Rot. Bonds4

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

[2,6-dibromo-4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate (PubChem CID 19672021) has the molecular formula C24H13Br2ClINO4 and a molecular weight of 701.54 g/mol. Its IUPAC name is [2,6-dibromo-4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[2,6-dibromo-4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate
PubChem CID19672021
Molecular FormulaC24H13Br2ClINO4
Molecular Weight701.54 g/mol
Exact Mass698.79
IUPAC Name[2,6-dibromo-4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate
SMILESCc1cc(C2=N/C(=C\c3cc(Br)c(OC(=O)c4ccccc4Cl)c(Br)c3)C(=O)O2)ccc1I
InChIInChI=1S/C24H13Br2ClINO4/c1-12-8-14(6-7-19(12)28)22-29-20(24(31)33-22)11-13-9-16(25)21(17(26)10-13)32-23(30)15-4-2-3-5-18(15)27/h2-11H,1H3/b20-11-
InChIKeyNNQGLFDGAVAAKH-JAIQZWGSSA-N
XLogP7.34
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.54
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate
CID 19672048
[4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 19672020
[2-bromo-6-ethoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate
CID 19662184
[2-bromo-6-ethoxy-4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 19671927
[2,6-dibromo-4-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate
CID 19670415
(4Z)-4-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one
CID 19672015
(4Z)-4-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one
CID 19671793
[2,6-dibromo-4-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzoate
CID 19663928
[2-iodo-4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] acetate
CID 19671667
[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-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 2-methylbenzoate
CID 19662669
[2,6-dibromo-4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzoate
CID 19663118

Frequently Asked Questions

What is the IUPAC name of [2,6-dibromo-4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate?
The IUPAC name of [2,6-dibromo-4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate (CID 19672021) is [2,6-dibromo-4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate.
What is the SMILES notation for [2,6-dibromo-4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate?
The canonical SMILES for [2,6-dibromo-4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate is Cc1cc(C2=N/C(=C\c3cc(Br)c(OC(=O)c4ccccc4Cl)c(Br)c3)C(=O)O2)ccc1I.
What is the InChIKey of [2,6-dibromo-4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate?
The InChIKey is NNQGLFDGAVAAKH-JAIQZWGSSA-N. The full InChI is InChI=1S/C24H13Br2ClINO4/c1-12-8-14(6-7-19(12)28)22-29-20(24(31)33-22)11-13-9-16(25)21(17(26)10-13)32-23(30)15-4-2-3-5-18(15)27/h2-11H,1H3/b20-11-.
What are the key properties of [2,6-dibromo-4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate?
[2,6-dibromo-4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate has a molecular weight of 701.54 g/mol, XLogP of 7.34, 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-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate is sourced from PubChem (CID 19672021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).