methyl 1-benzyl-5-fluoro-3,4-diphenylpyrrole-2-carboxylate

C25H20FNO2 — CID 175003273

IUPACmethyl 1-benzyl-5-fluoro-3,4-diphenylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)c(-c2ccccc2)c(F)n1Cc1ccccc1
InChIInChI=1S/C25H20FNO2/c1-29-25(28)23-21(19-13-7-3-8-14-19)22(20-15-9-4-10-16-20)24(26)27(23)17-18-11-5-2-6-12-18/h2-16H,17H2,1H3
InChIKeyISHBNYQGWQSGLW-UHFFFAOYSA-N
MW385.44 g/mol
LogP5.80
Rot. Bonds5

About methyl 1-benzyl-5-fluoro-3,4-diphenylpyrrole-2-carboxylate

methyl 1-benzyl-5-fluoro-3,4-diphenylpyrrole-2-carboxylate (PubChem CID 175003273) has the molecular formula C25H20FNO2 and a molecular weight of 385.44 g/mol. Its IUPAC name is methyl 1-benzyl-5-fluoro-3,4-diphenylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-5-fluoro-3,4-diphenylpyrrole-2-carboxylate
PubChem CID175003273
Molecular FormulaC25H20FNO2
Molecular Weight385.44 g/mol
Exact Mass385.15
IUPAC Namemethyl 1-benzyl-5-fluoro-3,4-diphenylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)c(-c2ccccc2)c(F)n1Cc1ccccc1
InChIInChI=1S/C25H20FNO2/c1-29-25(28)23-21(19-13-7-3-8-14-19)22(20-15-9-4-10-16-20)24(26)27(23)17-18-11-5-2-6-12-18/h2-16H,17H2,1H3
InChIKeyISHBNYQGWQSGLW-UHFFFAOYSA-N
XLogP5.80
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.44
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-5-fluoro-3,4-diphenylpyrrole-2-carboxylate?
The IUPAC name of methyl 1-benzyl-5-fluoro-3,4-diphenylpyrrole-2-carboxylate (CID 175003273) is methyl 1-benzyl-5-fluoro-3,4-diphenylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-benzyl-5-fluoro-3,4-diphenylpyrrole-2-carboxylate?
The canonical SMILES for methyl 1-benzyl-5-fluoro-3,4-diphenylpyrrole-2-carboxylate is COC(=O)c1c(-c2ccccc2)c(-c2ccccc2)c(F)n1Cc1ccccc1.
What is the InChIKey of methyl 1-benzyl-5-fluoro-3,4-diphenylpyrrole-2-carboxylate?
The InChIKey is ISHBNYQGWQSGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FNO2/c1-29-25(28)23-21(19-13-7-3-8-14-19)22(20-15-9-4-10-16-20)24(26)27(23)17-18-11-5-2-6-12-18/h2-16H,17H2,1H3.
What are the key properties of methyl 1-benzyl-5-fluoro-3,4-diphenylpyrrole-2-carboxylate?
methyl 1-benzyl-5-fluoro-3,4-diphenylpyrrole-2-carboxylate has a molecular weight of 385.44 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-5-fluoro-3,4-diphenylpyrrole-2-carboxylate is sourced from PubChem (CID 175003273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).