[2-(4-cyanoanilino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate

C23H15N3O4 — CID 8536736

IUPAC[2-(4-cyanoanilino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
SMILESN#Cc1ccc(NC(=O)COC(=O)c2ccc3noc(-c4ccccc4)c3c2)cc1
InChIInChI=1S/C23H15N3O4/c24-13-15-6-9-18(10-7-15)25-21(27)14-29-23(28)17-8-11-20-19(12-17)22(30-26-20)16-4-2-1-3-5-16/h1-12H,14H2,(H,25,27)
InChIKeyAAZVQGNDRWSIJT-UHFFFAOYSA-N
MW397.39 g/mol
LogP4.16
Rot. Bonds5

About [2-(4-cyanoanilino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate

[2-(4-cyanoanilino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate (PubChem CID 8536736) has the molecular formula C23H15N3O4 and a molecular weight of 397.39 g/mol. Its IUPAC name is [2-(4-cyanoanilino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate.

Molecular Properties

Compound Name[2-(4-cyanoanilino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
PubChem CID8536736
Molecular FormulaC23H15N3O4
Molecular Weight397.39 g/mol
Exact Mass397.11
IUPAC Name[2-(4-cyanoanilino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
SMILESN#Cc1ccc(NC(=O)COC(=O)c2ccc3noc(-c4ccccc4)c3c2)cc1
InChIInChI=1S/C23H15N3O4/c24-13-15-6-9-18(10-7-15)25-21(27)14-29-23(28)17-8-11-20-19(12-17)22(30-26-20)16-4-2-1-3-5-16/h1-12H,14H2,(H,25,27)
InChIKeyAAZVQGNDRWSIJT-UHFFFAOYSA-N
XLogP4.16
TPSA105.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-cyanoanilino)-2-oxoethyl] benzoate
CID 2517291
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 8536923
[2-(tert-butylamino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 7503210
[2-(cyclopentylamino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 7503143
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 18288950
[2-(4-cyanoanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2548822
N-(4-acetamidophenyl)-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 7465275
[2-(2,5-difluorophenyl)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 8536837
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 4-cyanobenzoate
CID 7717087
[2-(4-cyanoanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580342
[(1R)-1-cyanoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 7503366
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 86776500

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate?
The IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate (CID 8536736) is [2-(4-cyanoanilino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate.
What is the SMILES notation for [2-(4-cyanoanilino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate?
The canonical SMILES for [2-(4-cyanoanilino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate is N#Cc1ccc(NC(=O)COC(=O)c2ccc3noc(-c4ccccc4)c3c2)cc1.
What is the InChIKey of [2-(4-cyanoanilino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate?
The InChIKey is AAZVQGNDRWSIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N3O4/c24-13-15-6-9-18(10-7-15)25-21(27)14-29-23(28)17-8-11-20-19(12-17)22(30-26-20)16-4-2-1-3-5-16/h1-12H,14H2,(H,25,27).
What are the key properties of [2-(4-cyanoanilino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate?
[2-(4-cyanoanilino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate has a molecular weight of 397.39 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyanoanilino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate is sourced from PubChem (CID 8536736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).