ethyl 5-tert-butyl-4-(5-cyano-4,5-diphenylpent-1-en-2-yl)-1,2-oxazole-3-carboxylate

C28H30N2O3 — CID 90347454

IUPACethyl 5-tert-butyl-4-(5-cyano-4,5-diphenylpent-1-en-2-yl)-1,2-oxazole-3-carboxylate
SMILESC=C(CC(c1ccccc1)C(C#N)c1ccccc1)c1c(C(=O)OCC)noc1C(C)(C)C
InChIInChI=1S/C28H30N2O3/c1-6-32-27(31)25-24(26(33-30-25)28(3,4)5)19(2)17-22(20-13-9-7-10-14-20)23(18-29)21-15-11-8-12-16-21/h7-16,22-23H,2,6,17H2,1,3-5H3
InChIKeyPEABURCNFRUVMO-UHFFFAOYSA-N
MW442.56 g/mol
LogP6.64
Rot. Bonds8

About ethyl 5-tert-butyl-4-(5-cyano-4,5-diphenylpent-1-en-2-yl)-1,2-oxazole-3-carboxylate

ethyl 5-tert-butyl-4-(5-cyano-4,5-diphenylpent-1-en-2-yl)-1,2-oxazole-3-carboxylate (PubChem CID 90347454) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is ethyl 5-tert-butyl-4-(5-cyano-4,5-diphenylpent-1-en-2-yl)-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-tert-butyl-4-(5-cyano-4,5-diphenylpent-1-en-2-yl)-1,2-oxazole-3-carboxylate
PubChem CID90347454
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC Nameethyl 5-tert-butyl-4-(5-cyano-4,5-diphenylpent-1-en-2-yl)-1,2-oxazole-3-carboxylate
SMILESC=C(CC(c1ccccc1)C(C#N)c1ccccc1)c1c(C(=O)OCC)noc1C(C)(C)C
InChIInChI=1S/C28H30N2O3/c1-6-32-27(31)25-24(26(33-30-25)28(3,4)5)19(2)17-22(20-13-9-7-10-14-20)23(18-29)21-15-11-8-12-16-21/h7-16,22-23H,2,6,17H2,1,3-5H3
InChIKeyPEABURCNFRUVMO-UHFFFAOYSA-N
XLogP6.64
TPSA76.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-tert-butyl-4-(5-cyano-4,5-diphenylpent-1-en-2-yl)-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-tert-butyl-4-(5-cyano-4,5-diphenylpent-1-en-2-yl)-1,2-oxazole-3-carboxylate (CID 90347454) is ethyl 5-tert-butyl-4-(5-cyano-4,5-diphenylpent-1-en-2-yl)-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-tert-butyl-4-(5-cyano-4,5-diphenylpent-1-en-2-yl)-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-tert-butyl-4-(5-cyano-4,5-diphenylpent-1-en-2-yl)-1,2-oxazole-3-carboxylate is C=C(CC(c1ccccc1)C(C#N)c1ccccc1)c1c(C(=O)OCC)noc1C(C)(C)C.
What is the InChIKey of ethyl 5-tert-butyl-4-(5-cyano-4,5-diphenylpent-1-en-2-yl)-1,2-oxazole-3-carboxylate?
The InChIKey is PEABURCNFRUVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-6-32-27(31)25-24(26(33-30-25)28(3,4)5)19(2)17-22(20-13-9-7-10-14-20)23(18-29)21-15-11-8-12-16-21/h7-16,22-23H,2,6,17H2,1,3-5H3.
What are the key properties of ethyl 5-tert-butyl-4-(5-cyano-4,5-diphenylpent-1-en-2-yl)-1,2-oxazole-3-carboxylate?
ethyl 5-tert-butyl-4-(5-cyano-4,5-diphenylpent-1-en-2-yl)-1,2-oxazole-3-carboxylate has a molecular weight of 442.56 g/mol, XLogP of 6.64, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-tert-butyl-4-(5-cyano-4,5-diphenylpent-1-en-2-yl)-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 90347454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).