(5,5-dicyano-3,3-dimethyl-4-phenylpentyl) 1,2-oxazole-5-carboxylate

C19H19N3O3 — CID 164887796

IUPAC(5,5-dicyano-3,3-dimethyl-4-phenylpentyl) 1,2-oxazole-5-carboxylate
SMILESCC(C)(CCOC(=O)c1ccno1)C(c1ccccc1)C(C#N)C#N
InChIInChI=1S/C19H19N3O3/c1-19(2,9-11-24-18(23)16-8-10-22-25-16)17(15(12-20)13-21)14-6-4-3-5-7-14/h3-8,10,15,17H,9,11H2,1-2H3
InChIKeyZQEGCQKXZVYMTO-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.69
Rot. Bonds7

About (5,5-dicyano-3,3-dimethyl-4-phenylpentyl) 1,2-oxazole-5-carboxylate

(5,5-dicyano-3,3-dimethyl-4-phenylpentyl) 1,2-oxazole-5-carboxylate (PubChem CID 164887796) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is (5,5-dicyano-3,3-dimethyl-4-phenylpentyl) 1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Name(5,5-dicyano-3,3-dimethyl-4-phenylpentyl) 1,2-oxazole-5-carboxylate
PubChem CID164887796
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Name(5,5-dicyano-3,3-dimethyl-4-phenylpentyl) 1,2-oxazole-5-carboxylate
SMILESCC(C)(CCOC(=O)c1ccno1)C(c1ccccc1)C(C#N)C#N
InChIInChI=1S/C19H19N3O3/c1-19(2,9-11-24-18(23)16-8-10-22-25-16)17(15(12-20)13-21)14-6-4-3-5-7-14/h3-8,10,15,17H,9,11H2,1-2H3
InChIKeyZQEGCQKXZVYMTO-UHFFFAOYSA-N
XLogP3.69
TPSA99.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5,5-dicyano-3,3-dimethyl-4-phenylpentyl) 4-iodobenzoate
CID 164887795
(7,7-dicyano-5,5-dimethyl-6-phenylheptan-2-yl) benzoate
CID 164887798
3-methylbutyl 1,2-oxazole-5-carboxylate
CID 164887837
methyl (2S)-6,6-dicyano-2-(1,3-dioxoisoindol-2-yl)-4,4-dimethyl-5-phenylhexanoate
CID 164887807
1-(1,2-oxazol-5-yl)-3-phenylpropan-1-one
CID 67793619
tert-butyl (2R)-2-(cyanomethylsulfonylamino)-2-phenylacetate
CID 115539478
ethyl 2-(1,2-oxazol-5-ylmethylamino)-2-phenylacetate
CID 114186508
3-cyanopropyl 2-methylsulfonylbenzoate
CID 43022219
tert-butyl N-[(1R)-2,2-dicyano-1-phenylethyl]carbamate
CID 122398460
3,3,4,4-tetrafluoropentyl benzoate
CID 58568301
tert-butyl (2R)-2-(but-3-enoylamino)-2-phenylacetate
CID 115539441
2-(1,2-oxazol-5-ylmethylcarbamoylamino)-2-phenylacetic acid
CID 106420891

Frequently Asked Questions

What is the IUPAC name of (5,5-dicyano-3,3-dimethyl-4-phenylpentyl) 1,2-oxazole-5-carboxylate?
The IUPAC name of (5,5-dicyano-3,3-dimethyl-4-phenylpentyl) 1,2-oxazole-5-carboxylate (CID 164887796) is (5,5-dicyano-3,3-dimethyl-4-phenylpentyl) 1,2-oxazole-5-carboxylate.
What is the SMILES notation for (5,5-dicyano-3,3-dimethyl-4-phenylpentyl) 1,2-oxazole-5-carboxylate?
The canonical SMILES for (5,5-dicyano-3,3-dimethyl-4-phenylpentyl) 1,2-oxazole-5-carboxylate is CC(C)(CCOC(=O)c1ccno1)C(c1ccccc1)C(C#N)C#N.
What is the InChIKey of (5,5-dicyano-3,3-dimethyl-4-phenylpentyl) 1,2-oxazole-5-carboxylate?
The InChIKey is ZQEGCQKXZVYMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-19(2,9-11-24-18(23)16-8-10-22-25-16)17(15(12-20)13-21)14-6-4-3-5-7-14/h3-8,10,15,17H,9,11H2,1-2H3.
What are the key properties of (5,5-dicyano-3,3-dimethyl-4-phenylpentyl) 1,2-oxazole-5-carboxylate?
(5,5-dicyano-3,3-dimethyl-4-phenylpentyl) 1,2-oxazole-5-carboxylate has a molecular weight of 337.38 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dicyano-3,3-dimethyl-4-phenylpentyl) 1,2-oxazole-5-carboxylate is sourced from PubChem (CID 164887796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).