ethyl 5-cyclopropyl-4-[2-(2-methylpropyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]-1,2-oxazole-3-carboxylate

C23H26N4O4 — CID 54130357

IUPACethyl 5-cyclopropyl-4-[2-(2-methylpropyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1noc(C2CC2)c1C(=O)c1ccc(-c2n[nH]c(C)n2)cc1CC(C)C
InChIInChI=1S/C23H26N4O4/c1-5-30-23(29)19-18(21(31-27-19)14-6-7-14)20(28)17-9-8-15(11-16(17)10-12(2)3)22-24-13(4)25-26-22/h8-9,11-12,14H,5-7,10H2,1-4H3,(H,24,25,26)
InChIKeyNTXHDCSACWNYOA-UHFFFAOYSA-N
MW422.49 g/mol
LogP4.25
Rot. Bonds8

About ethyl 5-cyclopropyl-4-[2-(2-methylpropyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]-1,2-oxazole-3-carboxylate

ethyl 5-cyclopropyl-4-[2-(2-methylpropyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]-1,2-oxazole-3-carboxylate (PubChem CID 54130357) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is ethyl 5-cyclopropyl-4-[2-(2-methylpropyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyclopropyl-4-[2-(2-methylpropyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]-1,2-oxazole-3-carboxylate
PubChem CID54130357
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Nameethyl 5-cyclopropyl-4-[2-(2-methylpropyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1noc(C2CC2)c1C(=O)c1ccc(-c2n[nH]c(C)n2)cc1CC(C)C
InChIInChI=1S/C23H26N4O4/c1-5-30-23(29)19-18(21(31-27-19)14-6-7-14)20(28)17-9-8-15(11-16(17)10-12(2)3)22-24-13(4)25-26-22/h8-9,11-12,14H,5-7,10H2,1-4H3,(H,24,25,26)
InChIKeyNTXHDCSACWNYOA-UHFFFAOYSA-N
XLogP4.25
TPSA110.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyclopropyl-4-[2-(2-methylpropyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-cyclopropyl-4-[2-(2-methylpropyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]-1,2-oxazole-3-carboxylate (CID 54130357) is ethyl 5-cyclopropyl-4-[2-(2-methylpropyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-cyclopropyl-4-[2-(2-methylpropyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-cyclopropyl-4-[2-(2-methylpropyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]-1,2-oxazole-3-carboxylate is CCOC(=O)c1noc(C2CC2)c1C(=O)c1ccc(-c2n[nH]c(C)n2)cc1CC(C)C.
What is the InChIKey of ethyl 5-cyclopropyl-4-[2-(2-methylpropyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]-1,2-oxazole-3-carboxylate?
The InChIKey is NTXHDCSACWNYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-5-30-23(29)19-18(21(31-27-19)14-6-7-14)20(28)17-9-8-15(11-16(17)10-12(2)3)22-24-13(4)25-26-22/h8-9,11-12,14H,5-7,10H2,1-4H3,(H,24,25,26).
What are the key properties of ethyl 5-cyclopropyl-4-[2-(2-methylpropyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]-1,2-oxazole-3-carboxylate?
ethyl 5-cyclopropyl-4-[2-(2-methylpropyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]-1,2-oxazole-3-carboxylate has a molecular weight of 422.49 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyclopropyl-4-[2-(2-methylpropyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 54130357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).