ethyl 3-methyl-4-[[4-(trifluoromethyl)-1,3-benzoxazol-7-yl]methyl]-1H-pyrrole-2-carboxylate

C17H15F3N2O3 — CID 155908674

IUPACethyl 3-methyl-4-[[4-(trifluoromethyl)-1,3-benzoxazol-7-yl]methyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]cc(Cc2ccc(C(F)(F)F)c3ncoc23)c1C
InChIInChI=1S/C17H15F3N2O3/c1-3-24-16(23)13-9(2)11(7-21-13)6-10-4-5-12(17(18,19)20)14-15(10)25-8-22-14/h4-5,7-8,21H,3,6H2,1-2H3
InChIKeyZZBNHKLWSWWKKF-UHFFFAOYSA-N
MW352.31 g/mol
LogP4.25
Rot. Bonds4

About ethyl 3-methyl-4-[[4-(trifluoromethyl)-1,3-benzoxazol-7-yl]methyl]-1H-pyrrole-2-carboxylate

ethyl 3-methyl-4-[[4-(trifluoromethyl)-1,3-benzoxazol-7-yl]methyl]-1H-pyrrole-2-carboxylate (PubChem CID 155908674) has the molecular formula C17H15F3N2O3 and a molecular weight of 352.31 g/mol. Its IUPAC name is ethyl 3-methyl-4-[[4-(trifluoromethyl)-1,3-benzoxazol-7-yl]methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-4-[[4-(trifluoromethyl)-1,3-benzoxazol-7-yl]methyl]-1H-pyrrole-2-carboxylate
PubChem CID155908674
Molecular FormulaC17H15F3N2O3
Molecular Weight352.31 g/mol
Exact Mass352.10
IUPAC Nameethyl 3-methyl-4-[[4-(trifluoromethyl)-1,3-benzoxazol-7-yl]methyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]cc(Cc2ccc(C(F)(F)F)c3ncoc23)c1C
InChIInChI=1S/C17H15F3N2O3/c1-3-24-16(23)13-9(2)11(7-21-13)6-10-4-5-12(17(18,19)20)14-15(10)25-8-22-14/h4-5,7-8,21H,3,6H2,1-2H3
InChIKeyZZBNHKLWSWWKKF-UHFFFAOYSA-N
XLogP4.25
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-4-[[4-(trifluoromethyl)-1,3-benzoxazol-7-yl]methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-methyl-4-[[4-(trifluoromethyl)-1,3-benzoxazol-7-yl]methyl]-1H-pyrrole-2-carboxylate (CID 155908674) is ethyl 3-methyl-4-[[4-(trifluoromethyl)-1,3-benzoxazol-7-yl]methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-4-[[4-(trifluoromethyl)-1,3-benzoxazol-7-yl]methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-4-[[4-(trifluoromethyl)-1,3-benzoxazol-7-yl]methyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]cc(Cc2ccc(C(F)(F)F)c3ncoc23)c1C.
What is the InChIKey of ethyl 3-methyl-4-[[4-(trifluoromethyl)-1,3-benzoxazol-7-yl]methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is ZZBNHKLWSWWKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O3/c1-3-24-16(23)13-9(2)11(7-21-13)6-10-4-5-12(17(18,19)20)14-15(10)25-8-22-14/h4-5,7-8,21H,3,6H2,1-2H3.
What are the key properties of ethyl 3-methyl-4-[[4-(trifluoromethyl)-1,3-benzoxazol-7-yl]methyl]-1H-pyrrole-2-carboxylate?
ethyl 3-methyl-4-[[4-(trifluoromethyl)-1,3-benzoxazol-7-yl]methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 352.31 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-4-[[4-(trifluoromethyl)-1,3-benzoxazol-7-yl]methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 155908674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).