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

C19H13Cl3F3NO2 — CID 58270996

IUPAC2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzoic acid
SMILESCc1cc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)O
InChIInChI=1S/C19H13Cl3F3NO2/c1-9-4-10(2-3-12(9)17(27)28)15-7-18(8-26-15,19(23,24)25)11-5-13(20)16(22)14(21)6-11/h2-6H,7-8H2,1H3,(H,27,28)
InChIKeyNWMSJILJLOVUQH-UHFFFAOYSA-N
MW450.67 g/mol
LogP6.35
Rot. Bonds3

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

2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzoic acid (PubChem CID 58270996) has the molecular formula C19H13Cl3F3NO2 and a molecular weight of 450.67 g/mol. Its IUPAC name is 2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzoic acid.

Molecular Properties

Compound Name2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzoic acid
PubChem CID58270996
Molecular FormulaC19H13Cl3F3NO2
Molecular Weight450.67 g/mol
Exact Mass449.00
IUPAC Name2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzoic acid
SMILESCc1cc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)O
InChIInChI=1S/C19H13Cl3F3NO2/c1-9-4-10(2-3-12(9)17(27)28)15-7-18(8-26-15,19(23,24)25)11-5-13(20)16(22)14(21)6-11/h2-6H,7-8H2,1H3,(H,27,28)
InChIKeyNWMSJILJLOVUQH-UHFFFAOYSA-N
XLogP6.35
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.67
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(5-(3,5-Dichlorophenyl)-5-(tri fluoromethyl)-4,5-dihydroisoxazol-3-yl)-2-methylbenzoic acid
CID 23159811
4-[(R)-4-(3,5-dichloro-phenyl)-4-trifluoromethyl-4,5-dihydro-3H-pyrrol-2-yl]-2-methyl-benzoic acid tert-butyl ester
CID 54761740
4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrol-5-yl]-2-(trifluoromethyl)benzoic acid
CID 58270992
4-[5-(3,5-Dichlorophenyl)-4,4-difluoro-5-methyl-1,2-oxazol-3-yl]-2-methylbenzoic acid
CID 58338624
4-[5-(3,5-dichlorophenyl)-4-fluoro-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid
CID 58338625
4-[(4Z)-5-(3,5-dichlorophenyl)-4-ethylidene-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoic acid
CID 58498031
4-[5-(3,5-Dichlorophenyl)-5-trifluoromethyl-4,5-dihydroisoxazol-3-yl]-2-trifluoromethyl benzoic acid
CID 59563484
4-[5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoic acid
CID 66784407
4-[5-(3,5-dichlorophenyl)-4-methyl-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid
CID 66986389
4-[5-(3,5-Dichloro-phenyl)-4-ethylidene-5-trifluoromethyl-4,5-dihydro-isoxazol-3-yl]-2-methyl-benzoic acid
CID 67004102
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-[(dimethylamino)methyl]benzoic acid
CID 67163972
4-[5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazol-3-yl]-2-methylbenzoic acid
CID 67217994

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzoic acid?
The IUPAC name of 2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzoic acid (CID 58270996) is 2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzoic acid.
What is the SMILES notation for 2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzoic acid?
The canonical SMILES for 2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzoic acid is Cc1cc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzoic acid?
The InChIKey is NWMSJILJLOVUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl3F3NO2/c1-9-4-10(2-3-12(9)17(27)28)15-7-18(8-26-15,19(23,24)25)11-5-13(20)16(22)14(21)6-11/h2-6H,7-8H2,1H3,(H,27,28).
What are the key properties of 2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzoic acid?
2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzoic acid has a molecular weight of 450.67 g/mol, XLogP of 6.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzoic acid is sourced from PubChem (CID 58270996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).