[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate

C21H17NO5 — CID 32775074

IUPAC[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
SMILESCc1ccc(-c2nc(COC(=O)/C=C/c3ccc4c(c3)OCO4)co2)cc1
InChIInChI=1S/C21H17NO5/c1-14-2-6-16(7-3-14)21-22-17(12-25-21)11-24-20(23)9-5-15-4-8-18-19(10-15)27-13-26-18/h2-10,12H,11,13H2,1H3/b9-5+
InChIKeyRSBQXMODFCGIDB-WEVVVXLNSA-N
MW363.37 g/mol
LogP4.14
Rot. Bonds5

About [2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate

[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate (PubChem CID 32775074) has the molecular formula C21H17NO5 and a molecular weight of 363.37 g/mol. Its IUPAC name is [2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
PubChem CID32775074
Molecular FormulaC21H17NO5
Molecular Weight363.37 g/mol
Exact Mass363.11
IUPAC Name[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
SMILESCc1ccc(-c2nc(COC(=O)/C=C/c3ccc4c(c3)OCO4)co2)cc1
InChIInChI=1S/C21H17NO5/c1-14-2-6-16(7-3-14)21-22-17(12-25-21)11-24-20(23)9-5-15-4-8-18-19(10-15)27-13-26-18/h2-10,12H,11,13H2,1H3/b9-5+
InChIKeyRSBQXMODFCGIDB-WEVVVXLNSA-N
XLogP4.14
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[3-methoxy-4-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]prop-2-enoate
CID 39035714
[2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7518932
[2-(2,4-dimethylphenyl)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7780663
[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate
CID 24657534
benzyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 5136102
(5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 70691610
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 16870189
(2-phenyl-1,3-oxazol-4-yl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 31712291
[2-oxo-2-(4-phenylanilino)ethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8705026
[2-[2-(4-methylbenzoyl)hydrazinyl]-2-oxoethyl] 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 71954362
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2119601
[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 55543502

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The IUPAC name of [2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate (CID 32775074) is [2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate.
What is the SMILES notation for [2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The canonical SMILES for [2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate is Cc1ccc(-c2nc(COC(=O)/C=C/c3ccc4c(c3)OCO4)co2)cc1.
What is the InChIKey of [2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The InChIKey is RSBQXMODFCGIDB-WEVVVXLNSA-N. The full InChI is InChI=1S/C21H17NO5/c1-14-2-6-16(7-3-14)21-22-17(12-25-21)11-24-20(23)9-5-15-4-8-18-19(10-15)27-13-26-18/h2-10,12H,11,13H2,1H3/b9-5+.
What are the key properties of [2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate has a molecular weight of 363.37 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate is sourced from PubChem (CID 32775074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).