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

C25H16ClI2NO5 — CID 19673976

IUPAC[4-[(Z)-[2-(2-chloro-5-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 2-methylbenzoate
SMILESCOc1cc(/C=C2\N=C(c3cc(I)ccc3Cl)OC2=O)cc(I)c1OC(=O)c1ccccc1C
InChIInChI=1S/C25H16ClI2NO5/c1-13-5-3-4-6-16(13)24(30)33-22-19(28)9-14(11-21(22)32-2)10-20-25(31)34-23(29-20)17-12-15(27)7-8-18(17)26/h3-12H,1-2H3/b20-10-
InChIKeyCDOZGOSBQZGDKW-JMIUGGIZSA-N
MW699.67 g/mol
LogP6.43
Rot. Bonds5

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

[4-[(Z)-[2-(2-chloro-5-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 2-methylbenzoate (PubChem CID 19673976) has the molecular formula C25H16ClI2NO5 and a molecular weight of 699.67 g/mol. Its IUPAC name is [4-[(Z)-[2-(2-chloro-5-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 2-methylbenzoate.

Molecular Properties

Compound Name[4-[(Z)-[2-(2-chloro-5-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 2-methylbenzoate
PubChem CID19673976
Molecular FormulaC25H16ClI2NO5
Molecular Weight699.67 g/mol
Exact Mass698.88
IUPAC Name[4-[(Z)-[2-(2-chloro-5-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 2-methylbenzoate
SMILESCOc1cc(/C=C2\N=C(c3cc(I)ccc3Cl)OC2=O)cc(I)c1OC(=O)c1ccccc1C
InChIInChI=1S/C25H16ClI2NO5/c1-13-5-3-4-6-16(13)24(30)33-22-19(28)9-14(11-21(22)32-2)10-20-25(31)34-23(29-20)17-12-15(27)7-8-18(17)26/h3-12H,1-2H3/b20-10-
InChIKeyCDOZGOSBQZGDKW-JMIUGGIZSA-N
XLogP6.43
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.67
LogP ≤ 56.43
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'}

Analyze [4-[(Z)-[2-(2-chloro-5-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 2-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

[4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 2-methylbenzoate
CID 19662669
[2-iodo-6-methoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate
CID 19667191
[4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-methoxyphenyl] 2-methylbenzoate
CID 19669598
[4-[(E)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methylbenzoate
CID 2179555
[4-[(Z)-[2-(2-chloro-5-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate
CID 19673948
[4-[[2-(2-chloro-5-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate
CID 3119127
ethyl 2-[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 19664324
(4Z)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19668203
(4Z)-2-(2-chlorophenyl)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 19664386
(4Z)-4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(2-chloro-5-iodophenyl)-1,3-oxazol-5-one
CID 19673605
[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenyl] 4-chlorobenzoate
CID 21216694
[4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 4-methylbenzoate
CID 19669587

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[2-(2-chloro-5-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 2-methylbenzoate?
The IUPAC name of [4-[(Z)-[2-(2-chloro-5-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 2-methylbenzoate (CID 19673976) is [4-[(Z)-[2-(2-chloro-5-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 2-methylbenzoate.
What is the SMILES notation for [4-[(Z)-[2-(2-chloro-5-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 2-methylbenzoate?
The canonical SMILES for [4-[(Z)-[2-(2-chloro-5-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 2-methylbenzoate is COc1cc(/C=C2\N=C(c3cc(I)ccc3Cl)OC2=O)cc(I)c1OC(=O)c1ccccc1C.
What is the InChIKey of [4-[(Z)-[2-(2-chloro-5-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 2-methylbenzoate?
The InChIKey is CDOZGOSBQZGDKW-JMIUGGIZSA-N. The full InChI is InChI=1S/C25H16ClI2NO5/c1-13-5-3-4-6-16(13)24(30)33-22-19(28)9-14(11-21(22)32-2)10-20-25(31)34-23(29-20)17-12-15(27)7-8-18(17)26/h3-12H,1-2H3/b20-10-.
What are the key properties of [4-[(Z)-[2-(2-chloro-5-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 2-methylbenzoate?
[4-[(Z)-[2-(2-chloro-5-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 2-methylbenzoate has a molecular weight of 699.67 g/mol, XLogP of 6.43, 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-chloro-5-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 2-methylbenzoate is sourced from PubChem (CID 19673976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).