[4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 3-methylbenzoate

C25H17BrINO5 — CID 19669593

IUPAC[4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 3-methylbenzoate
SMILESCOc1cc(/C=C2\N=C(c3ccccc3Br)OC2=O)cc(I)c1OC(=O)c1cccc(C)c1
InChIInChI=1S/C25H17BrINO5/c1-14-6-5-7-16(10-14)24(29)32-22-19(27)11-15(13-21(22)31-2)12-20-25(30)33-23(28-20)17-8-3-4-9-18(17)26/h3-13H,1-2H3/b20-12-
InChIKeyYCLXSDGHRHQCBI-NDENLUEZSA-N
MW618.22 g/mol
LogP5.93
Rot. Bonds5

About [4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 3-methylbenzoate

[4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 3-methylbenzoate (PubChem CID 19669593) has the molecular formula C25H17BrINO5 and a molecular weight of 618.22 g/mol. Its IUPAC name is [4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 3-methylbenzoate.

Molecular Properties

Compound Name[4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 3-methylbenzoate
PubChem CID19669593
Molecular FormulaC25H17BrINO5
Molecular Weight618.22 g/mol
Exact Mass616.93
IUPAC Name[4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 3-methylbenzoate
SMILESCOc1cc(/C=C2\N=C(c3ccccc3Br)OC2=O)cc(I)c1OC(=O)c1cccc(C)c1
InChIInChI=1S/C25H17BrINO5/c1-14-6-5-7-16(10-14)24(29)32-22-19(27)11-15(13-21(22)31-2)12-20-25(30)33-23(28-20)17-8-3-4-9-18(17)26/h3-13H,1-2H3/b20-12-
InChIKeyYCLXSDGHRHQCBI-NDENLUEZSA-N
XLogP5.93
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.22
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 4-methylbenzoate
CID 19669587
[4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 3-methylbenzoate
CID 19663126
[2,6-dibromo-4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 19669478
[2-iodo-6-methoxy-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzoate
CID 19665730
(4Z)-2-(2-bromophenyl)-4-[[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19669262
[4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-methoxyphenyl] 2-methylbenzoate
CID 19669598
[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate
CID 19664372
[2-iodo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate
CID 19662188
[4-[[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate
CID 3983661
[4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 4-chlorobenzoate
CID 19663114
[2-iodo-6-methoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate
CID 19667191
[2,6-dibromo-4-[(Z)-[2-(2-chloro-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methylbenzoate
CID 19674452

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 3-methylbenzoate?
The IUPAC name of [4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 3-methylbenzoate (CID 19669593) is [4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 3-methylbenzoate.
What is the SMILES notation for [4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 3-methylbenzoate?
The canonical SMILES for [4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 3-methylbenzoate is COc1cc(/C=C2\N=C(c3ccccc3Br)OC2=O)cc(I)c1OC(=O)c1cccc(C)c1.
What is the InChIKey of [4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 3-methylbenzoate?
The InChIKey is YCLXSDGHRHQCBI-NDENLUEZSA-N. The full InChI is InChI=1S/C25H17BrINO5/c1-14-6-5-7-16(10-14)24(29)32-22-19(27)11-15(13-21(22)31-2)12-20-25(30)33-23(28-20)17-8-3-4-9-18(17)26/h3-13H,1-2H3/b20-12-.
What are the key properties of [4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 3-methylbenzoate?
[4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 3-methylbenzoate has a molecular weight of 618.22 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 3-methylbenzoate is sourced from PubChem (CID 19669593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).