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

C25H17ClINO5 — CID 19672020

IUPAC[4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
SMILESCOc1cc(/C=C2\N=C(c3ccc(I)c(C)c3)OC2=O)ccc1OC(=O)c1ccccc1Cl
InChIInChI=1S/C25H17ClINO5/c1-14-11-16(8-9-19(14)27)23-28-20(25(30)33-23)12-15-7-10-21(22(13-15)31-2)32-24(29)17-5-3-4-6-18(17)26/h3-13H,1-2H3/b20-12-
InChIKeyFKBWLUGIYXRSTJ-NDENLUEZSA-N
MW573.77 g/mol
LogP5.83
Rot. Bonds5

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

[4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate (PubChem CID 19672020) has the molecular formula C25H17ClINO5 and a molecular weight of 573.77 g/mol. Its IUPAC name is [4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
PubChem CID19672020
Molecular FormulaC25H17ClINO5
Molecular Weight573.77 g/mol
Exact Mass572.98
IUPAC Name[4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
SMILESCOc1cc(/C=C2\N=C(c3ccc(I)c(C)c3)OC2=O)ccc1OC(=O)c1ccccc1Cl
InChIInChI=1S/C25H17ClINO5/c1-14-11-16(8-9-19(14)27)23-28-20(25(30)33-23)12-15-7-10-21(22(13-15)31-2)32-24(29)17-5-3-4-6-18(17)26/h3-13H,1-2H3/b20-12-
InChIKeyFKBWLUGIYXRSTJ-NDENLUEZSA-N
XLogP5.83
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.77
LogP ≤ 55.83
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-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate
CID 19671529
[4-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 2894733
[4-[(E)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methylbenzoate
CID 2179555
[2,6-dibromo-4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate
CID 19672021
[4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] butanoate
CID 19671673
[4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methylbenzoate
CID 2933466
[4-[[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 4691737
[2-methoxy-4-[[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate
CID 1290887
(4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one
CID 19671764
[2-methoxy-4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 126202595
[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 19664367
(4Z)-2-(4-iodo-3-methylphenyl)-4-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19671608

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate?
The IUPAC name of [4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate (CID 19672020) is [4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate.
What is the SMILES notation for [4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate?
The canonical SMILES for [4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate is COc1cc(/C=C2\N=C(c3ccc(I)c(C)c3)OC2=O)ccc1OC(=O)c1ccccc1Cl.
What is the InChIKey of [4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate?
The InChIKey is FKBWLUGIYXRSTJ-NDENLUEZSA-N. The full InChI is InChI=1S/C25H17ClINO5/c1-14-11-16(8-9-19(14)27)23-28-20(25(30)33-23)12-15-7-10-21(22(13-15)31-2)32-24(29)17-5-3-4-6-18(17)26/h3-13H,1-2H3/b20-12-.
What are the key properties of [4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate?
[4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate has a molecular weight of 573.77 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate is sourced from PubChem (CID 19672020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).