methyl 3,5-bis(4-fluorophenyl)-1-phenylpyrrole-2-carboxylate

C24H17F2NO2 — CID 166447038

IUPACmethyl 3,5-bis(4-fluorophenyl)-1-phenylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2)cc(-c2ccc(F)cc2)n1-c1ccccc1
InChIInChI=1S/C24H17F2NO2/c1-29-24(28)23-21(16-7-11-18(25)12-8-16)15-22(17-9-13-19(26)14-10-17)27(23)20-5-3-2-4-6-20/h2-15H,1H3
InChIKeyGXBVUBZPKQVUTI-UHFFFAOYSA-N
MW389.40 g/mol
LogP5.88
Rot. Bonds4

About methyl 3,5-bis(4-fluorophenyl)-1-phenylpyrrole-2-carboxylate

methyl 3,5-bis(4-fluorophenyl)-1-phenylpyrrole-2-carboxylate (PubChem CID 166447038) has the molecular formula C24H17F2NO2 and a molecular weight of 389.40 g/mol. Its IUPAC name is methyl 3,5-bis(4-fluorophenyl)-1-phenylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,5-bis(4-fluorophenyl)-1-phenylpyrrole-2-carboxylate
PubChem CID166447038
Molecular FormulaC24H17F2NO2
Molecular Weight389.40 g/mol
Exact Mass389.12
IUPAC Namemethyl 3,5-bis(4-fluorophenyl)-1-phenylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2)cc(-c2ccc(F)cc2)n1-c1ccccc1
InChIInChI=1S/C24H17F2NO2/c1-29-24(28)23-21(16-7-11-18(25)12-8-16)15-22(17-9-13-19(26)14-10-17)27(23)20-5-3-2-4-6-20/h2-15H,1H3
InChIKeyGXBVUBZPKQVUTI-UHFFFAOYSA-N
XLogP5.88
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.40
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3,5-bis(4-fluorophenyl)-1-phenylpyrrole-2-carboxylate?
The IUPAC name of methyl 3,5-bis(4-fluorophenyl)-1-phenylpyrrole-2-carboxylate (CID 166447038) is methyl 3,5-bis(4-fluorophenyl)-1-phenylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 3,5-bis(4-fluorophenyl)-1-phenylpyrrole-2-carboxylate?
The canonical SMILES for methyl 3,5-bis(4-fluorophenyl)-1-phenylpyrrole-2-carboxylate is COC(=O)c1c(-c2ccc(F)cc2)cc(-c2ccc(F)cc2)n1-c1ccccc1.
What is the InChIKey of methyl 3,5-bis(4-fluorophenyl)-1-phenylpyrrole-2-carboxylate?
The InChIKey is GXBVUBZPKQVUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2NO2/c1-29-24(28)23-21(16-7-11-18(25)12-8-16)15-22(17-9-13-19(26)14-10-17)27(23)20-5-3-2-4-6-20/h2-15H,1H3.
What are the key properties of methyl 3,5-bis(4-fluorophenyl)-1-phenylpyrrole-2-carboxylate?
methyl 3,5-bis(4-fluorophenyl)-1-phenylpyrrole-2-carboxylate has a molecular weight of 389.40 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-bis(4-fluorophenyl)-1-phenylpyrrole-2-carboxylate is sourced from PubChem (CID 166447038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).