benzyl 2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(4-fluorophenyl)acetate

C28H26FNO2 — CID 175327840

IUPACbenzyl 2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(4-fluorophenyl)acetate
SMILESCc1cc(C(C(=O)OCc2ccccc2)c2ccc(F)cc2)c(C)n1Cc1ccccc1
InChIInChI=1S/C28H26FNO2/c1-20-17-26(21(2)30(20)18-22-9-5-3-6-10-22)27(24-13-15-25(29)16-14-24)28(31)32-19-23-11-7-4-8-12-23/h3-17,27H,18-19H2,1-2H3
InChIKeyPGRSPHZRAATMCK-UHFFFAOYSA-N
MW427.52 g/mol
LogP6.17
Rot. Bonds7

About benzyl 2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(4-fluorophenyl)acetate

benzyl 2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(4-fluorophenyl)acetate (PubChem CID 175327840) has the molecular formula C28H26FNO2 and a molecular weight of 427.52 g/mol. Its IUPAC name is benzyl 2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(4-fluorophenyl)acetate.

Molecular Properties

Compound Namebenzyl 2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(4-fluorophenyl)acetate
PubChem CID175327840
Molecular FormulaC28H26FNO2
Molecular Weight427.52 g/mol
Exact Mass427.19
IUPAC Namebenzyl 2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(4-fluorophenyl)acetate
SMILESCc1cc(C(C(=O)OCc2ccccc2)c2ccc(F)cc2)c(C)n1Cc1ccccc1
InChIInChI=1S/C28H26FNO2/c1-20-17-26(21(2)30(20)18-22-9-5-3-6-10-22)27(24-13-15-25(29)16-14-24)28(31)32-19-23-11-7-4-8-12-23/h3-17,27H,18-19H2,1-2H3
InChIKeyPGRSPHZRAATMCK-UHFFFAOYSA-N
XLogP6.17
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.52
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(4-fluorophenyl)acetate?
The IUPAC name of benzyl 2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(4-fluorophenyl)acetate (CID 175327840) is benzyl 2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(4-fluorophenyl)acetate.
What is the SMILES notation for benzyl 2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(4-fluorophenyl)acetate?
The canonical SMILES for benzyl 2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(4-fluorophenyl)acetate is Cc1cc(C(C(=O)OCc2ccccc2)c2ccc(F)cc2)c(C)n1Cc1ccccc1.
What is the InChIKey of benzyl 2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(4-fluorophenyl)acetate?
The InChIKey is PGRSPHZRAATMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FNO2/c1-20-17-26(21(2)30(20)18-22-9-5-3-6-10-22)27(24-13-15-25(29)16-14-24)28(31)32-19-23-11-7-4-8-12-23/h3-17,27H,18-19H2,1-2H3.
What are the key properties of benzyl 2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(4-fluorophenyl)acetate?
benzyl 2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(4-fluorophenyl)acetate has a molecular weight of 427.52 g/mol, XLogP of 6.17, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(4-fluorophenyl)acetate is sourced from PubChem (CID 175327840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).