methyl 2-[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]acetate

C24H17Cl3F3NO2 — CID 91341110

IUPACmethyl 2-[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]acetate
SMILESCOC(=O)Cc1ccc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)c2ccccc12
InChIInChI=1S/C24H17Cl3F3NO2/c1-33-21(32)8-13-6-7-17(16-5-3-2-4-15(13)16)20-11-23(12-31-20,24(28,29)30)14-9-18(25)22(27)19(26)10-14/h2-7,9-10H,8,11-12H2,1H3
InChIKeyYYNRYQQBMVSUAR-UHFFFAOYSA-N
MW514.76 g/mol
LogP7.21
Rot. Bonds4

About methyl 2-[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]acetate

methyl 2-[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]acetate (PubChem CID 91341110) has the molecular formula C24H17Cl3F3NO2 and a molecular weight of 514.76 g/mol. Its IUPAC name is methyl 2-[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]acetate
PubChem CID91341110
Molecular FormulaC24H17Cl3F3NO2
Molecular Weight514.76 g/mol
Exact Mass513.03
IUPAC Namemethyl 2-[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]acetate
SMILESCOC(=O)Cc1ccc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)c2ccccc12
InChIInChI=1S/C24H17Cl3F3NO2/c1-33-21(32)8-13-6-7-17(16-5-3-2-4-15(13)16)20-11-23(12-31-20,24(28,29)30)14-9-18(25)22(27)19(26)10-14/h2-7,9-10H,8,11-12H2,1H3
InChIKeyYYNRYQQBMVSUAR-UHFFFAOYSA-N
XLogP7.21
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.76
LogP ≤ 57.21
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-[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]acetate?
The IUPAC name of methyl 2-[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]acetate (CID 91341110) is methyl 2-[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]acetate is COC(=O)Cc1ccc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)c2ccccc12.
What is the InChIKey of methyl 2-[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]acetate?
The InChIKey is YYNRYQQBMVSUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl3F3NO2/c1-33-21(32)8-13-6-7-17(16-5-3-2-4-15(13)16)20-11-23(12-31-20,24(28,29)30)14-9-18(25)22(27)19(26)10-14/h2-7,9-10H,8,11-12H2,1H3.
What are the key properties of methyl 2-[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]acetate?
methyl 2-[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]acetate has a molecular weight of 514.76 g/mol, XLogP of 7.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]acetate is sourced from PubChem (CID 91341110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).