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

C21H14Cl3F6NO2 — CID 87167196

IUPAC[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1C(F)(F)F
InChIInChI=1S/C21H14Cl3F6NO2/c1-10(32)33-8-12-3-2-11(4-14(12)20(25,26)27)17-7-19(9-31-17,21(28,29)30)13-5-15(22)18(24)16(23)6-13/h2-6H,7-9H2,1H3
InChIKeyNGPQCRVWQDIACD-UHFFFAOYSA-N
MW532.70 g/mol
LogP7.42
Rot. Bonds4

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

[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)phenyl]methyl acetate (PubChem CID 87167196) has the molecular formula C21H14Cl3F6NO2 and a molecular weight of 532.70 g/mol. Its IUPAC name is [4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)phenyl]methyl acetate.

Molecular Properties

Compound Name[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)phenyl]methyl acetate
PubChem CID87167196
Molecular FormulaC21H14Cl3F6NO2
Molecular Weight532.70 g/mol
Exact Mass531.00
IUPAC Name[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1C(F)(F)F
InChIInChI=1S/C21H14Cl3F6NO2/c1-10(32)33-8-12-3-2-11(4-14(12)20(25,26)27)17-7-19(9-31-17,21(28,29)30)13-5-15(22)18(24)16(23)6-13/h2-6H,7-9H2,1H3
InChIKeyNGPQCRVWQDIACD-UHFFFAOYSA-N
XLogP7.42
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.70
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)phenyl]methyl acetate?
The IUPAC name of [4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)phenyl]methyl acetate (CID 87167196) is [4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)phenyl]methyl acetate.
What is the SMILES notation for [4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)phenyl]methyl acetate?
The canonical SMILES for [4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)phenyl]methyl acetate is CC(=O)OCc1ccc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1C(F)(F)F.
What is the InChIKey of [4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)phenyl]methyl acetate?
The InChIKey is NGPQCRVWQDIACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl3F6NO2/c1-10(32)33-8-12-3-2-11(4-14(12)20(25,26)27)17-7-19(9-31-17,21(28,29)30)13-5-15(22)18(24)16(23)6-13/h2-6H,7-9H2,1H3.
What are the key properties of [4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)phenyl]methyl acetate?
[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)phenyl]methyl acetate has a molecular weight of 532.70 g/mol, XLogP of 7.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)phenyl]methyl acetate is sourced from PubChem (CID 87167196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).