2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile

C17H17N3O2 — CID 6200477

IUPAC2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile
SMILESC=CCNc1oc(/C=C/c2ccc(OCC)cc2)nc1C#N
InChIInChI=1S/C17H17N3O2/c1-3-11-19-17-15(12-18)20-16(22-17)10-7-13-5-8-14(9-6-13)21-4-2/h3,5-10,19H,1,4,11H2,2H3/b10-7+
InChIKeyOTNWHOZYYIKXNJ-JXMROGBWSA-N
MW295.34 g/mol
LogP3.71
Rot. Bonds7

About 2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile

2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile (PubChem CID 6200477) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile
PubChem CID6200477
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile
SMILESC=CCNc1oc(/C=C/c2ccc(OCC)cc2)nc1C#N
InChIInChI=1S/C17H17N3O2/c1-3-11-19-17-15(12-18)20-16(22-17)10-7-13-5-8-14(9-6-13)21-4-2/h3,5-10,19H,1,4,11H2,2H3/b10-7+
InChIKeyOTNWHOZYYIKXNJ-JXMROGBWSA-N
XLogP3.71
TPSA71.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-Methylphenoxy)methyl]-5-pyrrolidin-1-yl-1,3-oxazole-4-carbonitrile
CID 751000
5-(Dimethylamino)-2-[2-(2-methoxyphenyl)vinyl]-1,3-oxazole-4-carbonitrile
CID 5742152
2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-(ethylamino)-1,3-oxazole-4-carbonitrile
CID 5742177
2-[2-(4-Ethoxyphenyl)vinyl]-5-[(3-methoxypropyl)amino]-1,3-oxazole-4-carbonitrile
CID 5742222
5-(Isobutylamino)-2-[2-(3-methoxyphenyl)vinyl]-1,3-oxazole-4-carbonitrile
CID 5742286
2-[2-(3-Methoxyphenyl)vinyl]-5-(methylamino)-1,3-oxazole-4-carbonitrile
CID 5742304
5-(3-Dimethylamino-propylamino)-2-((E)-styryl)-oxazole-4-carbonitrile
CID 5824610
5-(3-Diethylamino-propylamino)-2-((E)-styryl)-oxazole-4-carbonitrile
CID 5846704
5-(3-methoxypropylamino)-2-[(E)-2-phenylethenyl]-1,3-oxazole-4-carbonitrile
CID 6305743
5-[(4-Methoxyphenyl)methylamino]-2-methyl-1,3-oxazole-4-carbonitrile
CID 696148
2-(4-Ethoxyphenyl)-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile
CID 1984543
2-(4-Methoxyphenyl)-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile
CID 2941177

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile (CID 6200477) is 2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile is C=CCNc1oc(/C=C/c2ccc(OCC)cc2)nc1C#N.
What is the InChIKey of 2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile?
The InChIKey is OTNWHOZYYIKXNJ-JXMROGBWSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-3-11-19-17-15(12-18)20-16(22-17)10-7-13-5-8-14(9-6-13)21-4-2/h3,5-10,19H,1,4,11H2,2H3/b10-7+.
What are the key properties of 2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile?
2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile has a molecular weight of 295.34 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 6200477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).