methyl 3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzoate

C25H17BrF3NO2 — CID 135368234

IUPACmethyl 3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(-c3ccc(Br)cc3)n2-c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C25H17BrF3NO2/c1-32-24(31)18-6-4-5-17(15-18)22-14-13-21(16-9-11-19(26)12-10-16)30(22)23-8-3-2-7-20(23)25(27,28)29/h2-15H,1H3
InChIKeyKVRCOCSCRVWJIM-UHFFFAOYSA-N
MW500.31 g/mol
LogP7.38
Rot. Bonds4

About methyl 3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzoate

methyl 3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzoate (PubChem CID 135368234) has the molecular formula C25H17BrF3NO2 and a molecular weight of 500.31 g/mol. Its IUPAC name is methyl 3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzoate
PubChem CID135368234
Molecular FormulaC25H17BrF3NO2
Molecular Weight500.31 g/mol
Exact Mass499.04
IUPAC Namemethyl 3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(-c3ccc(Br)cc3)n2-c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C25H17BrF3NO2/c1-32-24(31)18-6-4-5-17(15-18)22-14-13-21(16-9-11-19(26)12-10-16)30(22)23-8-3-2-7-20(23)25(27,28)29/h2-15H,1H3
InChIKeyKVRCOCSCRVWJIM-UHFFFAOYSA-N
XLogP7.38
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.31
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzoate?
The IUPAC name of methyl 3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzoate (CID 135368234) is methyl 3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzoate.
What is the SMILES notation for methyl 3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzoate?
The canonical SMILES for methyl 3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzoate is COC(=O)c1cccc(-c2ccc(-c3ccc(Br)cc3)n2-c2ccccc2C(F)(F)F)c1.
What is the InChIKey of methyl 3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzoate?
The InChIKey is KVRCOCSCRVWJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17BrF3NO2/c1-32-24(31)18-6-4-5-17(15-18)22-14-13-21(16-9-11-19(26)12-10-16)30(22)23-8-3-2-7-20(23)25(27,28)29/h2-15H,1H3.
What are the key properties of methyl 3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzoate?
methyl 3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzoate has a molecular weight of 500.31 g/mol, XLogP of 7.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzoate is sourced from PubChem (CID 135368234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).