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

C20H15Cl3F3NO2 — CID 87091025

IUPACmethyl 2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzoate
SMILESCOC(=O)c1ccc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1C
InChIInChI=1S/C20H15Cl3F3NO2/c1-10-5-11(3-4-13(10)18(28)29-2)16-8-19(9-27-16,20(24,25)26)12-6-14(21)17(23)15(22)7-12/h3-7H,8-9H2,1-2H3
InChIKeySJDBPOGFALYAAM-UHFFFAOYSA-N
MW464.70 g/mol
LogP6.43
Rot. Bonds3

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

methyl 2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzoate (PubChem CID 87091025) has the molecular formula C20H15Cl3F3NO2 and a molecular weight of 464.70 g/mol. Its IUPAC name is methyl 2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzoate
PubChem CID87091025
Molecular FormulaC20H15Cl3F3NO2
Molecular Weight464.70 g/mol
Exact Mass463.01
IUPAC Namemethyl 2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzoate
SMILESCOC(=O)c1ccc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1C
InChIInChI=1S/C20H15Cl3F3NO2/c1-10-5-11(3-4-13(10)18(28)29-2)16-8-19(9-27-16,20(24,25)26)12-6-14(21)17(23)15(22)7-12/h3-7H,8-9H2,1-2H3
InChIKeySJDBPOGFALYAAM-UHFFFAOYSA-N
XLogP6.43
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.70
LogP ≤ 56.43
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 methyl 2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzoate?
The IUPAC name of methyl 2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzoate (CID 87091025) is methyl 2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzoate.
What is the SMILES notation for methyl 2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzoate?
The canonical SMILES for methyl 2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzoate is COC(=O)c1ccc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1C.
What is the InChIKey of methyl 2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzoate?
The InChIKey is SJDBPOGFALYAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl3F3NO2/c1-10-5-11(3-4-13(10)18(28)29-2)16-8-19(9-27-16,20(24,25)26)12-6-14(21)17(23)15(22)7-12/h3-7H,8-9H2,1-2H3.
What are the key properties of methyl 2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzoate?
methyl 2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzoate has a molecular weight of 464.70 g/mol, XLogP of 6.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzoate is sourced from PubChem (CID 87091025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).