dimethyl 2-[1H-pyrrol-2-yl-[4-(trifluoromethyl)phenyl]methyl]propanedioate

C17H16F3NO4 — CID 102080369

IUPACdimethyl 2-[1H-pyrrol-2-yl-[4-(trifluoromethyl)phenyl]methyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(c1ccc(C(F)(F)F)cc1)c1ccc[nH]1
InChIInChI=1S/C17H16F3NO4/c1-24-15(22)14(16(23)25-2)13(12-4-3-9-21-12)10-5-7-11(8-6-10)17(18,19)20/h3-9,13-14,21H,1-2H3
InChIKeyAKDUCRSDVBVYCA-UHFFFAOYSA-N
MW355.31 g/mol
LogP3.13
Rot. Bonds5

About dimethyl 2-[1H-pyrrol-2-yl-[4-(trifluoromethyl)phenyl]methyl]propanedioate

dimethyl 2-[1H-pyrrol-2-yl-[4-(trifluoromethyl)phenyl]methyl]propanedioate (PubChem CID 102080369) has the molecular formula C17H16F3NO4 and a molecular weight of 355.31 g/mol. Its IUPAC name is dimethyl 2-[1H-pyrrol-2-yl-[4-(trifluoromethyl)phenyl]methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[1H-pyrrol-2-yl-[4-(trifluoromethyl)phenyl]methyl]propanedioate
PubChem CID102080369
Molecular FormulaC17H16F3NO4
Molecular Weight355.31 g/mol
Exact Mass355.10
IUPAC Namedimethyl 2-[1H-pyrrol-2-yl-[4-(trifluoromethyl)phenyl]methyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(c1ccc(C(F)(F)F)cc1)c1ccc[nH]1
InChIInChI=1S/C17H16F3NO4/c1-24-15(22)14(16(23)25-2)13(12-4-3-9-21-12)10-5-7-11(8-6-10)17(18,19)20/h3-9,13-14,21H,1-2H3
InChIKeyAKDUCRSDVBVYCA-UHFFFAOYSA-N
XLogP3.13
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[1H-pyrrol-2-yl-[4-(trifluoromethyl)phenyl]methyl]propanedioate?
The IUPAC name of dimethyl 2-[1H-pyrrol-2-yl-[4-(trifluoromethyl)phenyl]methyl]propanedioate (CID 102080369) is dimethyl 2-[1H-pyrrol-2-yl-[4-(trifluoromethyl)phenyl]methyl]propanedioate.
What is the SMILES notation for dimethyl 2-[1H-pyrrol-2-yl-[4-(trifluoromethyl)phenyl]methyl]propanedioate?
The canonical SMILES for dimethyl 2-[1H-pyrrol-2-yl-[4-(trifluoromethyl)phenyl]methyl]propanedioate is COC(=O)C(C(=O)OC)C(c1ccc(C(F)(F)F)cc1)c1ccc[nH]1.
What is the InChIKey of dimethyl 2-[1H-pyrrol-2-yl-[4-(trifluoromethyl)phenyl]methyl]propanedioate?
The InChIKey is AKDUCRSDVBVYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO4/c1-24-15(22)14(16(23)25-2)13(12-4-3-9-21-12)10-5-7-11(8-6-10)17(18,19)20/h3-9,13-14,21H,1-2H3.
What are the key properties of dimethyl 2-[1H-pyrrol-2-yl-[4-(trifluoromethyl)phenyl]methyl]propanedioate?
dimethyl 2-[1H-pyrrol-2-yl-[4-(trifluoromethyl)phenyl]methyl]propanedioate has a molecular weight of 355.31 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[1H-pyrrol-2-yl-[4-(trifluoromethyl)phenyl]methyl]propanedioate is sourced from PubChem (CID 102080369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).