[2-cyano-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl acetate

C21H14Cl3F3N2O2 — CID 87177060

IUPAC[2-cyano-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1C#N
InChIInChI=1S/C21H14Cl3F3N2O2/c1-11(30)31-9-13-3-2-12(4-14(13)8-28)18-7-20(10-29-18,21(25,26)27)15-5-16(22)19(24)17(23)6-15/h2-6H,7,9-10H2,1H3
InChIKeyVMLLGQWVIUVTCC-UHFFFAOYSA-N
MW489.71 g/mol
LogP6.27
Rot. Bonds4

About [2-cyano-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl acetate

[2-cyano-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl acetate (PubChem CID 87177060) has the molecular formula C21H14Cl3F3N2O2 and a molecular weight of 489.71 g/mol. Its IUPAC name is [2-cyano-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl acetate.

Molecular Properties

Compound Name[2-cyano-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl acetate
PubChem CID87177060
Molecular FormulaC21H14Cl3F3N2O2
Molecular Weight489.71 g/mol
Exact Mass488.01
IUPAC Name[2-cyano-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1C#N
InChIInChI=1S/C21H14Cl3F3N2O2/c1-11(30)31-9-13-3-2-12(4-14(13)8-28)18-7-20(10-29-18,21(25,26)27)15-5-16(22)19(24)17(23)6-15/h2-6H,7,9-10H2,1H3
InChIKeyVMLLGQWVIUVTCC-UHFFFAOYSA-N
XLogP6.27
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.71
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-cyano-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl acetate?
The IUPAC name of [2-cyano-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl acetate (CID 87177060) is [2-cyano-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl acetate.
What is the SMILES notation for [2-cyano-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl acetate?
The canonical SMILES for [2-cyano-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl acetate is CC(=O)OCc1ccc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1C#N.
What is the InChIKey of [2-cyano-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl acetate?
The InChIKey is VMLLGQWVIUVTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl3F3N2O2/c1-11(30)31-9-13-3-2-12(4-14(13)8-28)18-7-20(10-29-18,21(25,26)27)15-5-16(22)19(24)17(23)6-15/h2-6H,7,9-10H2,1H3.
What are the key properties of [2-cyano-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl acetate?
[2-cyano-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl acetate has a molecular weight of 489.71 g/mol, XLogP of 6.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl acetate is sourced from PubChem (CID 87177060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).