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

C22H18N2O6 — CID 7518932

IUPAC[2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
SMILESCc1ccc(-c2cc(NC(=O)COC(=O)/C=C/c3ccc4c(c3)OCO4)on2)cc1
InChIInChI=1S/C22H18N2O6/c1-14-2-6-16(7-3-14)17-11-21(30-24-17)23-20(25)12-27-22(26)9-5-15-4-8-18-19(10-15)29-13-28-18/h2-11H,12-13H2,1H3,(H,23,25)/b9-5+
InChIKeyVPHUIMFTGZYWIM-WEVVVXLNSA-N
MW406.39 g/mol
LogP3.57
Rot. Bonds6

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

[2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate (PubChem CID 7518932) has the molecular formula C22H18N2O6 and a molecular weight of 406.39 g/mol. Its IUPAC name is [2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
PubChem CID7518932
Molecular FormulaC22H18N2O6
Molecular Weight406.39 g/mol
Exact Mass406.12
IUPAC Name[2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
SMILESCc1ccc(-c2cc(NC(=O)COC(=O)/C=C/c3ccc4c(c3)OCO4)on2)cc1
InChIInChI=1S/C22H18N2O6/c1-14-2-6-16(7-3-14)17-11-21(30-24-17)23-20(25)12-27-22(26)9-5-15-4-8-18-19(10-15)29-13-28-18/h2-11H,12-13H2,1H3,(H,23,25)/b9-5+
InChIKeyVPHUIMFTGZYWIM-WEVVVXLNSA-N
XLogP3.57
TPSA99.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 7522940
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 16596241
[2-oxo-2-(4-phenylanilino)ethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8705026
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 4803815
propan-2-yl 4-[[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 7780581
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2119601
[2-(3,5-dichloroanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 4857447
[2-(3-iodoanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 3921641
[2-(2,5-dimethylanilino)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623763
[2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2342841
[2-[2-(4-methylbenzoyl)hydrazinyl]-2-oxoethyl] 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 71954362
[2-(2-fluoroanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2556695

Frequently Asked Questions

What is the IUPAC name of [2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The IUPAC name of [2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate (CID 7518932) is [2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate.
What is the SMILES notation for [2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The canonical SMILES for [2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate is Cc1ccc(-c2cc(NC(=O)COC(=O)/C=C/c3ccc4c(c3)OCO4)on2)cc1.
What is the InChIKey of [2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The InChIKey is VPHUIMFTGZYWIM-WEVVVXLNSA-N. The full InChI is InChI=1S/C22H18N2O6/c1-14-2-6-16(7-3-14)17-11-21(30-24-17)23-20(25)12-27-22(26)9-5-15-4-8-18-19(10-15)29-13-28-18/h2-11H,12-13H2,1H3,(H,23,25)/b9-5+.
What are the key properties of [2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
[2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate has a molecular weight of 406.39 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate is sourced from PubChem (CID 7518932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).