[2-chloro-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate

C22H19ClN2O7 — CID 19667364

IUPAC[2-chloro-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate
SMILESCCCC(=O)Oc1c(Cl)cc(/C=C2\N=C(c3ccc([N+](=O)[O-])c(C)c3)OC2=O)cc1OC
InChIInChI=1S/C22H19ClN2O7/c1-4-5-19(26)31-20-15(23)9-13(11-18(20)30-3)10-16-22(27)32-21(24-16)14-6-7-17(25(28)29)12(2)8-14/h6-11H,4-5H2,1-3H3/b16-10-
InChIKeyGUNIJMGDIYZMAI-YBEGLDIGSA-N
MW458.85 g/mol
LogP4.62
Rot. Bonds7

About [2-chloro-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate

[2-chloro-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate (PubChem CID 19667364) has the molecular formula C22H19ClN2O7 and a molecular weight of 458.85 g/mol. Its IUPAC name is [2-chloro-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate.

Molecular Properties

Compound Name[2-chloro-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate
PubChem CID19667364
Molecular FormulaC22H19ClN2O7
Molecular Weight458.85 g/mol
Exact Mass458.09
IUPAC Name[2-chloro-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate
SMILESCCCC(=O)Oc1c(Cl)cc(/C=C2\N=C(c3ccc([N+](=O)[O-])c(C)c3)OC2=O)cc1OC
InChIInChI=1S/C22H19ClN2O7/c1-4-5-19(26)31-20-15(23)9-13(11-18(20)30-3)10-16-22(27)32-21(24-16)14-6-7-17(25(28)29)12(2)8-14/h6-11H,4-5H2,1-3H3/b16-10-
InChIKeyGUNIJMGDIYZMAI-YBEGLDIGSA-N
XLogP4.62
TPSA117.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.85
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-iodo-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
CID 19667351
[2-bromo-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
CID 19667343
[2,6-dimethoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 19667279
[2-chloro-6-methoxy-4-[[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate
CID 78414618
[2-chloro-6-methoxy-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] butanoate
CID 19674602
[4-[(Z)-[2-(3-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-methoxyphenyl] butanoate
CID 19669715
ethyl 2-[2-chloro-4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenoxy]acetate
CID 19662603
[2,6-dimethyl-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
CID 19667340
[2-chloro-6-ethoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate
CID 19664470
[2-chloro-4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenyl] propanoate
CID 19662291
[2-chloro-6-ethoxy-4-[[2-(4-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 1100181
[4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] butanoate
CID 19672659

Frequently Asked Questions

What is the IUPAC name of [2-chloro-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate?
The IUPAC name of [2-chloro-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate (CID 19667364) is [2-chloro-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate.
What is the SMILES notation for [2-chloro-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate?
The canonical SMILES for [2-chloro-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate is CCCC(=O)Oc1c(Cl)cc(/C=C2\N=C(c3ccc([N+](=O)[O-])c(C)c3)OC2=O)cc1OC.
What is the InChIKey of [2-chloro-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate?
The InChIKey is GUNIJMGDIYZMAI-YBEGLDIGSA-N. The full InChI is InChI=1S/C22H19ClN2O7/c1-4-5-19(26)31-20-15(23)9-13(11-18(20)30-3)10-16-22(27)32-21(24-16)14-6-7-17(25(28)29)12(2)8-14/h6-11H,4-5H2,1-3H3/b16-10-.
What are the key properties of [2-chloro-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate?
[2-chloro-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate has a molecular weight of 458.85 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate is sourced from PubChem (CID 19667364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).