methyl (E)-3-[3-methoxy-4-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]prop-2-enoate

C22H21NO5 — CID 39035714

IUPACmethyl (E)-3-[3-methoxy-4-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(OCc2coc(-c3ccc(C)cc3)n2)c(OC)c1
InChIInChI=1S/C22H21NO5/c1-15-4-8-17(9-5-15)22-23-18(14-28-22)13-27-19-10-6-16(12-20(19)25-2)7-11-21(24)26-3/h4-12,14H,13H2,1-3H3/b11-7+
InChIKeyWXXGXMZDZGMWLC-YRNVUSSQSA-N
MW379.41 g/mol
LogP4.42
Rot. Bonds7

About methyl (E)-3-[3-methoxy-4-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]prop-2-enoate

methyl (E)-3-[3-methoxy-4-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]prop-2-enoate (PubChem CID 39035714) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is methyl (E)-3-[3-methoxy-4-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-methoxy-4-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]prop-2-enoate
PubChem CID39035714
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Namemethyl (E)-3-[3-methoxy-4-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(OCc2coc(-c3ccc(C)cc3)n2)c(OC)c1
InChIInChI=1S/C22H21NO5/c1-15-4-8-17(9-5-15)22-23-18(14-28-22)13-27-19-10-6-16(12-20(19)25-2)7-11-21(24)26-3/h4-12,14H,13H2,1-3H3/b11-7+
InChIKeyWXXGXMZDZGMWLC-YRNVUSSQSA-N
XLogP4.42
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (E)-3-[3-methoxy-4-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]prop-2-enoate with MolForge

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Related Compounds

[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 32775074
methyl (E)-3-[4-[(5-chlorothiophen-2-yl)methoxy]-3-methoxyphenyl]prop-2-enoate
CID 30597416
N-(4-acetamidophenyl)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 3454977
methyl (E)-3-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]prop-2-enoate
CID 16764845
methyl (E)-3-[4-(4-bromobutoxy)-3-methoxyphenyl]prop-2-enoate
CID 168878232
methyl (E)-3-[3-iodo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 91684654
(E)-1-(4-hydroxyphenyl)-3-[3-methoxy-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]prop-2-en-1-one
CID 50905807
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 42318158
(E)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enehydrazide
CID 91685038
[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 55543502
methyl (E)-3-[4-(2-acetamidoethoxy)-3-methoxyphenyl]prop-2-enoate
CID 97034323
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 42986111

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-methoxy-4-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-methoxy-4-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]prop-2-enoate (CID 39035714) is methyl (E)-3-[3-methoxy-4-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-methoxy-4-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-methoxy-4-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(OCc2coc(-c3ccc(C)cc3)n2)c(OC)c1.
What is the InChIKey of methyl (E)-3-[3-methoxy-4-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]prop-2-enoate?
The InChIKey is WXXGXMZDZGMWLC-YRNVUSSQSA-N. The full InChI is InChI=1S/C22H21NO5/c1-15-4-8-17(9-5-15)22-23-18(14-28-22)13-27-19-10-6-16(12-20(19)25-2)7-11-21(24)26-3/h4-12,14H,13H2,1-3H3/b11-7+.
What are the key properties of methyl (E)-3-[3-methoxy-4-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]prop-2-enoate?
methyl (E)-3-[3-methoxy-4-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]prop-2-enoate has a molecular weight of 379.41 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-methoxy-4-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 39035714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).