methyl 4-[(Z)-[2-(2-chloro-5-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate

C18H11ClINO4 — CID 1041307

IUPACmethyl 4-[(Z)-[2-(2-chloro-5-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2\N=C(c3cc(I)ccc3Cl)OC2=O)cc1
InChIInChI=1S/C18H11ClINO4/c1-24-17(22)11-4-2-10(3-5-11)8-15-18(23)25-16(21-15)13-9-12(20)6-7-14(13)19/h2-9H,1H3/b15-8-
InChIKeyCGNWFIWNVKFYJJ-NVNXTCNLSA-N
MW467.65 g/mol
LogP4.08
Rot. Bonds3

About methyl 4-[(Z)-[2-(2-chloro-5-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate

methyl 4-[(Z)-[2-(2-chloro-5-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate (PubChem CID 1041307) has the molecular formula C18H11ClINO4 and a molecular weight of 467.65 g/mol. Its IUPAC name is methyl 4-[(Z)-[2-(2-chloro-5-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-[2-(2-chloro-5-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
PubChem CID1041307
Molecular FormulaC18H11ClINO4
Molecular Weight467.65 g/mol
Exact Mass466.94
IUPAC Namemethyl 4-[(Z)-[2-(2-chloro-5-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2\N=C(c3cc(I)ccc3Cl)OC2=O)cc1
InChIInChI=1S/C18H11ClINO4/c1-24-17(22)11-4-2-10(3-5-11)8-15-18(23)25-16(21-15)13-9-12(20)6-7-14(13)19/h2-9H,1H3/b15-8-
InChIKeyCGNWFIWNVKFYJJ-NVNXTCNLSA-N
XLogP4.08
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.65
LogP ≤ 54.08
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'}

Analyze methyl 4-[(Z)-[2-(2-chloro-5-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate with MolForge

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Related Compounds

(4Z)-2-(2-chloro-5-iodophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one
CID 19673561
[4-[(Z)-[2-(2-chloro-5-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate
CID 19673948
methyl 4-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]benzoate
CID 1098812
(4Z)-2-(2-chloro-5-iodophenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one
CID 19673559
2-(2-chlorophenyl)-4-[(4-iodophenyl)methylidene]-1,3-oxazol-5-one
CID 1270629
2-(2-chloro-5-iodophenyl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 3095641
[4-[(Z)-[2-(2-chloro-5-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 2-methylbenzoate
CID 19673976
methyl 4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
CID 2876580
(4Z)-2-(2-chloro-5-iodophenyl)-4-[(3,5-dibromo-4-butoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19673862
[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenyl] 4-chlorobenzoate
CID 21216694
(4E)-2-(2-chloro-5-iodophenyl)-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one
CID 1126451
2-(2-chloro-5-iodophenyl)-4-[(5-iodofuran-2-yl)methylidene]-1,3-oxazol-5-one
CID 3095638

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-[2-(2-chloro-5-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate?
The IUPAC name of methyl 4-[(Z)-[2-(2-chloro-5-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate (CID 1041307) is methyl 4-[(Z)-[2-(2-chloro-5-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-[2-(2-chloro-5-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[(Z)-[2-(2-chloro-5-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate is COC(=O)c1ccc(/C=C2\N=C(c3cc(I)ccc3Cl)OC2=O)cc1.
What is the InChIKey of methyl 4-[(Z)-[2-(2-chloro-5-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate?
The InChIKey is CGNWFIWNVKFYJJ-NVNXTCNLSA-N. The full InChI is InChI=1S/C18H11ClINO4/c1-24-17(22)11-4-2-10(3-5-11)8-15-18(23)25-16(21-15)13-9-12(20)6-7-14(13)19/h2-9H,1H3/b15-8-.
What are the key properties of methyl 4-[(Z)-[2-(2-chloro-5-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate?
methyl 4-[(Z)-[2-(2-chloro-5-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate has a molecular weight of 467.65 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-[2-(2-chloro-5-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate is sourced from PubChem (CID 1041307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).