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

C20H14Cl2INO5 — CID 19672654

IUPAC[4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] propanoate
SMILESCCC(=O)Oc1c(I)cc(/C=C2\N=C(c3ccc(Cl)c(Cl)c3)OC2=O)cc1OC
InChIInChI=1S/C20H14Cl2INO5/c1-3-17(25)28-18-14(23)6-10(8-16(18)27-2)7-15-20(26)29-19(24-15)11-4-5-12(21)13(22)9-11/h4-9H,3H2,1-2H3/b15-7-
InChIKeyGQSYUFKALMXLHM-CHHVJCJISA-N
MW546.14 g/mol
LogP5.27
Rot. Bonds5

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

[4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] propanoate (PubChem CID 19672654) has the molecular formula C20H14Cl2INO5 and a molecular weight of 546.14 g/mol. Its IUPAC name is [4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] propanoate.

Molecular Properties

Compound Name[4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] propanoate
PubChem CID19672654
Molecular FormulaC20H14Cl2INO5
Molecular Weight546.14 g/mol
Exact Mass544.93
IUPAC Name[4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] propanoate
SMILESCCC(=O)Oc1c(I)cc(/C=C2\N=C(c3ccc(Cl)c(Cl)c3)OC2=O)cc1OC
InChIInChI=1S/C20H14Cl2INO5/c1-3-17(25)28-18-14(23)6-10(8-16(18)27-2)7-15-20(26)29-19(24-15)11-4-5-12(21)13(22)9-11/h4-9H,3H2,1-2H3/b15-7-
InChIKeyGQSYUFKALMXLHM-CHHVJCJISA-N
XLogP5.27
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.14
LogP ≤ 55.27
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-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenyl] propanoate
CID 19672634
[2-bromo-4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] propanoate
CID 19672646
[2-iodo-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
CID 19667351
[2-iodo-4-[(Z)-[2-(4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] butanoate
CID 19670569
[4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dimethoxyphenyl] acetate
CID 19672584
[2-bromo-4-[(Z)-[2-(4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] propanoate
CID 19670560
[4-[(Z)-[2-(3-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] butanoate
CID 19669703
[4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] butanoate
CID 19672659
[2-iodo-4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] acetate
CID 19671667
[2-bromo-4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] propanoate
CID 19662761
ethyl 2-[2-iodo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 19662144
[4-[(Z)-[2-(3-bromo-4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate
CID 19671111

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] propanoate?
The IUPAC name of [4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] propanoate (CID 19672654) is [4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] propanoate.
What is the SMILES notation for [4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] propanoate?
The canonical SMILES for [4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] propanoate is CCC(=O)Oc1c(I)cc(/C=C2\N=C(c3ccc(Cl)c(Cl)c3)OC2=O)cc1OC.
What is the InChIKey of [4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] propanoate?
The InChIKey is GQSYUFKALMXLHM-CHHVJCJISA-N. The full InChI is InChI=1S/C20H14Cl2INO5/c1-3-17(25)28-18-14(23)6-10(8-16(18)27-2)7-15-20(26)29-19(24-15)11-4-5-12(21)13(22)9-11/h4-9H,3H2,1-2H3/b15-7-.
What are the key properties of [4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] propanoate?
[4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] propanoate has a molecular weight of 546.14 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] propanoate is sourced from PubChem (CID 19672654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).