ethyl 5-benzyl-4-(4-fluorophenyl)-2-methyl-1-(2-phenylethyl)pyrrole-3-carboxylate

C29H28FNO2 — CID 155808445

IUPACethyl 5-benzyl-4-(4-fluorophenyl)-2-methyl-1-(2-phenylethyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)c(Cc2ccccc2)n(CCc2ccccc2)c1C
InChIInChI=1S/C29H28FNO2/c1-3-33-29(32)27-21(2)31(19-18-22-10-6-4-7-11-22)26(20-23-12-8-5-9-13-23)28(27)24-14-16-25(30)17-15-24/h4-17H,3,18-20H2,1-2H3
InChIKeyQACHDBSWMWINQO-UHFFFAOYSA-N
MW441.55 g/mol
LogP6.61
Rot. Bonds8

About ethyl 5-benzyl-4-(4-fluorophenyl)-2-methyl-1-(2-phenylethyl)pyrrole-3-carboxylate

ethyl 5-benzyl-4-(4-fluorophenyl)-2-methyl-1-(2-phenylethyl)pyrrole-3-carboxylate (PubChem CID 155808445) has the molecular formula C29H28FNO2 and a molecular weight of 441.55 g/mol. Its IUPAC name is ethyl 5-benzyl-4-(4-fluorophenyl)-2-methyl-1-(2-phenylethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-benzyl-4-(4-fluorophenyl)-2-methyl-1-(2-phenylethyl)pyrrole-3-carboxylate
PubChem CID155808445
Molecular FormulaC29H28FNO2
Molecular Weight441.55 g/mol
Exact Mass441.21
IUPAC Nameethyl 5-benzyl-4-(4-fluorophenyl)-2-methyl-1-(2-phenylethyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)c(Cc2ccccc2)n(CCc2ccccc2)c1C
InChIInChI=1S/C29H28FNO2/c1-3-33-29(32)27-21(2)31(19-18-22-10-6-4-7-11-22)26(20-23-12-8-5-9-13-23)28(27)24-14-16-25(30)17-15-24/h4-17H,3,18-20H2,1-2H3
InChIKeyQACHDBSWMWINQO-UHFFFAOYSA-N
XLogP6.61
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.55
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-benzyl-4-(4-fluorophenyl)-2-methyl-1-(2-phenylethyl)pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-benzyl-4-(4-fluorophenyl)-2-methyl-1-(2-phenylethyl)pyrrole-3-carboxylate (CID 155808445) is ethyl 5-benzyl-4-(4-fluorophenyl)-2-methyl-1-(2-phenylethyl)pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-benzyl-4-(4-fluorophenyl)-2-methyl-1-(2-phenylethyl)pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-benzyl-4-(4-fluorophenyl)-2-methyl-1-(2-phenylethyl)pyrrole-3-carboxylate is CCOC(=O)c1c(-c2ccc(F)cc2)c(Cc2ccccc2)n(CCc2ccccc2)c1C.
What is the InChIKey of ethyl 5-benzyl-4-(4-fluorophenyl)-2-methyl-1-(2-phenylethyl)pyrrole-3-carboxylate?
The InChIKey is QACHDBSWMWINQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FNO2/c1-3-33-29(32)27-21(2)31(19-18-22-10-6-4-7-11-22)26(20-23-12-8-5-9-13-23)28(27)24-14-16-25(30)17-15-24/h4-17H,3,18-20H2,1-2H3.
What are the key properties of ethyl 5-benzyl-4-(4-fluorophenyl)-2-methyl-1-(2-phenylethyl)pyrrole-3-carboxylate?
ethyl 5-benzyl-4-(4-fluorophenyl)-2-methyl-1-(2-phenylethyl)pyrrole-3-carboxylate has a molecular weight of 441.55 g/mol, XLogP of 6.61, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-benzyl-4-(4-fluorophenyl)-2-methyl-1-(2-phenylethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 155808445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).