methyl 1-(2,5-dimethylphenyl)-4-phenyl-2-(trifluoromethyl)pyrrole-3-carboxylate

C21H18F3NO2 — CID 132578140

IUPACmethyl 1-(2,5-dimethylphenyl)-4-phenyl-2-(trifluoromethyl)pyrrole-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)cn(-c2cc(C)ccc2C)c1C(F)(F)F
InChIInChI=1S/C21H18F3NO2/c1-13-9-10-14(2)17(11-13)25-12-16(15-7-5-4-6-8-15)18(20(26)27-3)19(25)21(22,23)24/h4-12H,1-3H3
InChIKeyXGGXTNZBACTOLJ-UHFFFAOYSA-N
MW373.37 g/mol
LogP5.57
Rot. Bonds3

About methyl 1-(2,5-dimethylphenyl)-4-phenyl-2-(trifluoromethyl)pyrrole-3-carboxylate

methyl 1-(2,5-dimethylphenyl)-4-phenyl-2-(trifluoromethyl)pyrrole-3-carboxylate (PubChem CID 132578140) has the molecular formula C21H18F3NO2 and a molecular weight of 373.37 g/mol. Its IUPAC name is methyl 1-(2,5-dimethylphenyl)-4-phenyl-2-(trifluoromethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,5-dimethylphenyl)-4-phenyl-2-(trifluoromethyl)pyrrole-3-carboxylate
PubChem CID132578140
Molecular FormulaC21H18F3NO2
Molecular Weight373.37 g/mol
Exact Mass373.13
IUPAC Namemethyl 1-(2,5-dimethylphenyl)-4-phenyl-2-(trifluoromethyl)pyrrole-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)cn(-c2cc(C)ccc2C)c1C(F)(F)F
InChIInChI=1S/C21H18F3NO2/c1-13-9-10-14(2)17(11-13)25-12-16(15-7-5-4-6-8-15)18(20(26)27-3)19(25)21(22,23)24/h4-12H,1-3H3
InChIKeyXGGXTNZBACTOLJ-UHFFFAOYSA-N
XLogP5.57
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.37
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2,6-dimethyl-3-phenylbenzoate
CID 13216678
methyl 2,6-dimethyl-4-phenylbenzoate
CID 10376998
methyl 2,4-diphenyl-6-(trifluoromethyl)pyridine-3-carboxylate
CID 91926588
methyl 5-methyl-2-phenylbenzoate;5-methyl-2-phenylbenzoic acid
CID 70270036
methyl 3-phenyl-4-(trifluoromethyl)benzoate
CID 11044155
methyl 2-methyl-4-phenylthiophene-3-carboxylate
CID 162514563
methyl 1-[(R)-amino(phenyl)methyl]-2-methyl-4-(4-methylphenyl)pyrrole-3-carboxylate
CID 102488432
2-methoxycarbonyl-3,6-dimethylbenzoic acid
CID 103845883
methyl 2-phenyl-6-(trifluoromethylsulfonyloxy)benzoate
CID 87553896
dimethyl 9-methyl-5-phenyl-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylate
CID 13273532
methyl 2-(4-methylphenyl)-6-sulfanylbenzoate
CID 102144462
dimethyl 6-methyl-4-phenylpyridine-2,3-dicarboxylate
CID 102083837

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,5-dimethylphenyl)-4-phenyl-2-(trifluoromethyl)pyrrole-3-carboxylate?
The IUPAC name of methyl 1-(2,5-dimethylphenyl)-4-phenyl-2-(trifluoromethyl)pyrrole-3-carboxylate (CID 132578140) is methyl 1-(2,5-dimethylphenyl)-4-phenyl-2-(trifluoromethyl)pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(2,5-dimethylphenyl)-4-phenyl-2-(trifluoromethyl)pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(2,5-dimethylphenyl)-4-phenyl-2-(trifluoromethyl)pyrrole-3-carboxylate is COC(=O)c1c(-c2ccccc2)cn(-c2cc(C)ccc2C)c1C(F)(F)F.
What is the InChIKey of methyl 1-(2,5-dimethylphenyl)-4-phenyl-2-(trifluoromethyl)pyrrole-3-carboxylate?
The InChIKey is XGGXTNZBACTOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO2/c1-13-9-10-14(2)17(11-13)25-12-16(15-7-5-4-6-8-15)18(20(26)27-3)19(25)21(22,23)24/h4-12H,1-3H3.
What are the key properties of methyl 1-(2,5-dimethylphenyl)-4-phenyl-2-(trifluoromethyl)pyrrole-3-carboxylate?
methyl 1-(2,5-dimethylphenyl)-4-phenyl-2-(trifluoromethyl)pyrrole-3-carboxylate has a molecular weight of 373.37 g/mol, XLogP of 5.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,5-dimethylphenyl)-4-phenyl-2-(trifluoromethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 132578140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).