methyl 2-[2-chloro-6-methoxy-4-[[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate

C21H18ClNO7 — CID 78414641

IUPACmethyl 2-[2-chloro-6-methoxy-4-[[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1c(Cl)cc(C=C2N=C(c3cccc(OC)c3)OC2=O)cc1OC
InChIInChI=1S/C21H18ClNO7/c1-26-14-6-4-5-13(10-14)20-23-16(21(25)30-20)8-12-7-15(22)19(17(9-12)27-2)29-11-18(24)28-3/h4-10H,11H2,1-3H3
InChIKeyCIBFQPHMCVHLSQ-UHFFFAOYSA-N
MW431.83 g/mol
LogP3.25
Rot. Bonds7

About methyl 2-[2-chloro-6-methoxy-4-[[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate

methyl 2-[2-chloro-6-methoxy-4-[[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate (PubChem CID 78414641) has the molecular formula C21H18ClNO7 and a molecular weight of 431.83 g/mol. Its IUPAC name is methyl 2-[2-chloro-6-methoxy-4-[[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-chloro-6-methoxy-4-[[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
PubChem CID78414641
Molecular FormulaC21H18ClNO7
Molecular Weight431.83 g/mol
Exact Mass431.08
IUPAC Namemethyl 2-[2-chloro-6-methoxy-4-[[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1c(Cl)cc(C=C2N=C(c3cccc(OC)c3)OC2=O)cc1OC
InChIInChI=1S/C21H18ClNO7/c1-26-14-6-4-5-13(10-14)20-23-16(21(25)30-20)8-12-7-15(22)19(17(9-12)27-2)29-11-18(24)28-3/h4-10H,11H2,1-3H3
InChIKeyCIBFQPHMCVHLSQ-UHFFFAOYSA-N
XLogP3.25
TPSA92.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.83
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[2-chloro-6-methoxy-4-[[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate with MolForge

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Related Compounds

methyl 2-[2-chloro-6-methoxy-4-[[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 78414640
methyl 2-[2-chloro-6-methoxy-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 19664676
ethyl 2-[2-chloro-6-methoxy-4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 979119
ethyl 2-[2-chloro-6-methoxy-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate
CID 71832592
(4Z)-4-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2-(3-chlorophenyl)-1,3-oxazol-5-one
CID 2203886
methyl 2-[2-chloro-6-ethoxy-4-[(E)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 6488511
methyl 2-[2-chloro-6-ethoxy-4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 71832583
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-[2-methoxy-4-[(Z)-[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetamide
CID 9313304
4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 2875211
(4Z)-4-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 22305587
(4Z)-4-[[3-chloro-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 19662047

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-chloro-6-methoxy-4-[[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[2-chloro-6-methoxy-4-[[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate (CID 78414641) is methyl 2-[2-chloro-6-methoxy-4-[[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-chloro-6-methoxy-4-[[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-chloro-6-methoxy-4-[[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate is COC(=O)COc1c(Cl)cc(C=C2N=C(c3cccc(OC)c3)OC2=O)cc1OC.
What is the InChIKey of methyl 2-[2-chloro-6-methoxy-4-[[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate?
The InChIKey is CIBFQPHMCVHLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO7/c1-26-14-6-4-5-13(10-14)20-23-16(21(25)30-20)8-12-7-15(22)19(17(9-12)27-2)29-11-18(24)28-3/h4-10H,11H2,1-3H3.
What are the key properties of methyl 2-[2-chloro-6-methoxy-4-[[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate?
methyl 2-[2-chloro-6-methoxy-4-[[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate has a molecular weight of 431.83 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-chloro-6-methoxy-4-[[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 78414641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).