[4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dimethoxyphenyl] acetate

C20H15Cl2NO6 — CID 19672584

IUPAC[4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dimethoxyphenyl] acetate
SMILESCOc1cc(/C=C2\N=C(c3ccc(Cl)c(Cl)c3)OC2=O)cc(OC)c1OC(C)=O
InChIInChI=1S/C20H15Cl2NO6/c1-10(24)28-18-16(26-2)7-11(8-17(18)27-3)6-15-20(25)29-19(23-15)12-4-5-13(21)14(22)9-12/h4-9H,1-3H3/b15-6-
InChIKeyCFPKYWQRCVHKCL-UUASQNMZSA-N
MW436.25 g/mol
LogP4.28
Rot. Bonds5

About [4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dimethoxyphenyl] acetate

[4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dimethoxyphenyl] acetate (PubChem CID 19672584) has the molecular formula C20H15Cl2NO6 and a molecular weight of 436.25 g/mol. Its IUPAC name is [4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dimethoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dimethoxyphenyl] acetate
PubChem CID19672584
Molecular FormulaC20H15Cl2NO6
Molecular Weight436.25 g/mol
Exact Mass435.03
IUPAC Name[4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dimethoxyphenyl] acetate
SMILESCOc1cc(/C=C2\N=C(c3ccc(Cl)c(Cl)c3)OC2=O)cc(OC)c1OC(C)=O
InChIInChI=1S/C20H15Cl2NO6/c1-10(24)28-18-16(26-2)7-11(8-17(18)27-3)6-15-20(25)29-19(23-15)12-4-5-13(21)14(22)9-12/h4-9H,1-3H3/b15-6-
InChIKeyCFPKYWQRCVHKCL-UUASQNMZSA-N
XLogP4.28
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.25
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dimethoxyphenyl] acetate
CID 1049619
[2-bromo-4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] propanoate
CID 19672646
[4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] propanoate
CID 19672654
[2,6-dimethoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 19667279
[2-iodo-4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] acetate
CID 19671667
[4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] butanoate
CID 19672659
[4-[(Z)-[2-(3-bromo-4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate
CID 19671111
[2,3-diacetyloxy-5-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] acetate
CID 3272863
[4-[[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate
CID 5175330
[2,6-dimethoxy-4-[(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] acetate
CID 813224
(4Z)-2-(3,4-dichlorophenyl)-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6990388
[4-[[2-(3,4-dimethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 4582721

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dimethoxyphenyl] acetate?
The IUPAC name of [4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dimethoxyphenyl] acetate (CID 19672584) is [4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dimethoxyphenyl] acetate.
What is the SMILES notation for [4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dimethoxyphenyl] acetate?
The canonical SMILES for [4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dimethoxyphenyl] acetate is COc1cc(/C=C2\N=C(c3ccc(Cl)c(Cl)c3)OC2=O)cc(OC)c1OC(C)=O.
What is the InChIKey of [4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dimethoxyphenyl] acetate?
The InChIKey is CFPKYWQRCVHKCL-UUASQNMZSA-N. The full InChI is InChI=1S/C20H15Cl2NO6/c1-10(24)28-18-16(26-2)7-11(8-17(18)27-3)6-15-20(25)29-19(23-15)12-4-5-13(21)14(22)9-12/h4-9H,1-3H3/b15-6-.
What are the key properties of [4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dimethoxyphenyl] acetate?
[4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dimethoxyphenyl] acetate has a molecular weight of 436.25 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 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]-2,6-dimethoxyphenyl] acetate is sourced from PubChem (CID 19672584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).