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

C24H17Cl3F3NO2 — CID 86649522

IUPAC[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methyl acetate
SMILESCC(=O)OCc1ccc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)c2ccccc12
InChIInChI=1S/C24H17Cl3F3NO2/c1-13(32)33-11-14-6-7-18(17-5-3-2-4-16(14)17)21-10-23(12-31-21,24(28,29)30)15-8-19(25)22(27)20(26)9-15/h2-9H,10-12H2,1H3
InChIKeyMPXZWITUPWJNGE-UHFFFAOYSA-N
MW514.76 g/mol
LogP7.56
Rot. Bonds4

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

[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methyl acetate (PubChem CID 86649522) has the molecular formula C24H17Cl3F3NO2 and a molecular weight of 514.76 g/mol. Its IUPAC name is [4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methyl acetate.

Molecular Properties

Compound Name[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methyl acetate
PubChem CID86649522
Molecular FormulaC24H17Cl3F3NO2
Molecular Weight514.76 g/mol
Exact Mass513.03
IUPAC Name[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methyl acetate
SMILESCC(=O)OCc1ccc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)c2ccccc12
InChIInChI=1S/C24H17Cl3F3NO2/c1-13(32)33-11-14-6-7-18(17-5-3-2-4-16(14)17)21-10-23(12-31-21,24(28,29)30)15-8-19(25)22(27)20(26)9-15/h2-9H,10-12H2,1H3
InChIKeyMPXZWITUPWJNGE-UHFFFAOYSA-N
XLogP7.56
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 ≤ 57.56
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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Related Compounds

[4-[3-(3,5-Dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methyl acetate
CID 58092093
[2-Cyano-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl acetate
CID 66819778
Methyl 2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzoate
CID 87091025
[2-Chloro-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl acetate
CID 87167177
[4-[3-(3,4,5-Trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)phenyl]methyl acetate
CID 87167196
[2-Chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl acetate
CID 87167237
[4-[3-[3,5-Bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-chlorophenyl]methyl acetate
CID 87167383
[4-[3-(3,5-Dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)phenyl]methyl acetate
CID 87167997
[2-Cyano-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl acetate
CID 87177060
[[3,5-Difluoro-2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]-fluoromethyl] acetate
CID 87554983
Methyl 2-[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]acetate
CID 91341110
[4-[3-(3,4,5-Trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl 3,3,3-trifluoropropanoate
CID 143842883

Frequently Asked Questions

What is the IUPAC name of [4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methyl acetate?
The IUPAC name of [4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methyl acetate (CID 86649522) is [4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methyl acetate.
What is the SMILES notation for [4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methyl acetate?
The canonical SMILES for [4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methyl acetate is CC(=O)OCc1ccc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)c2ccccc12.
What is the InChIKey of [4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methyl acetate?
The InChIKey is MPXZWITUPWJNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl3F3NO2/c1-13(32)33-11-14-6-7-18(17-5-3-2-4-16(14)17)21-10-23(12-31-21,24(28,29)30)15-8-19(25)22(27)20(26)9-15/h2-9H,10-12H2,1H3.
What are the key properties of [4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methyl acetate?
[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methyl acetate has a molecular weight of 514.76 g/mol, XLogP of 7.56, 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]naphthalen-1-yl]methyl acetate is sourced from PubChem (CID 86649522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).