3-(4-tert-butylphenyl)-2-(2-methylpyrrol-2-yl)-1-phenylpropan-1-one

C24H27NO — CID 57247723

IUPAC3-(4-tert-butylphenyl)-2-(2-methylpyrrol-2-yl)-1-phenylpropan-1-one
SMILESCC(C)(C)c1ccc(CC(C(=O)c2ccccc2)C2(C)C=CC=N2)cc1
InChIInChI=1S/C24H27NO/c1-23(2,3)20-13-11-18(12-14-20)17-21(24(4)15-8-16-25-24)22(26)19-9-6-5-7-10-19/h5-16,21H,17H2,1-4H3
InChIKeyFGFGICMNDNABLK-UHFFFAOYSA-N
MW345.49 g/mol
LogP5.43
Rot. Bonds5

About 3-(4-tert-butylphenyl)-2-(2-methylpyrrol-2-yl)-1-phenylpropan-1-one

3-(4-tert-butylphenyl)-2-(2-methylpyrrol-2-yl)-1-phenylpropan-1-one (PubChem CID 57247723) has the molecular formula C24H27NO and a molecular weight of 345.49 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-2-(2-methylpyrrol-2-yl)-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-2-(2-methylpyrrol-2-yl)-1-phenylpropan-1-one
PubChem CID57247723
Molecular FormulaC24H27NO
Molecular Weight345.49 g/mol
Exact Mass345.21
IUPAC Name3-(4-tert-butylphenyl)-2-(2-methylpyrrol-2-yl)-1-phenylpropan-1-one
SMILESCC(C)(C)c1ccc(CC(C(=O)c2ccccc2)C2(C)C=CC=N2)cc1
InChIInChI=1S/C24H27NO/c1-23(2,3)20-13-11-18(12-14-20)17-21(24(4)15-8-16-25-24)22(26)19-9-6-5-7-10-19/h5-16,21H,17H2,1-4H3
InChIKeyFGFGICMNDNABLK-UHFFFAOYSA-N
XLogP5.43
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.49
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-2-(2-methylpyrrol-2-yl)-1-phenylpropan-1-one?
The IUPAC name of 3-(4-tert-butylphenyl)-2-(2-methylpyrrol-2-yl)-1-phenylpropan-1-one (CID 57247723) is 3-(4-tert-butylphenyl)-2-(2-methylpyrrol-2-yl)-1-phenylpropan-1-one.
What is the SMILES notation for 3-(4-tert-butylphenyl)-2-(2-methylpyrrol-2-yl)-1-phenylpropan-1-one?
The canonical SMILES for 3-(4-tert-butylphenyl)-2-(2-methylpyrrol-2-yl)-1-phenylpropan-1-one is CC(C)(C)c1ccc(CC(C(=O)c2ccccc2)C2(C)C=CC=N2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-2-(2-methylpyrrol-2-yl)-1-phenylpropan-1-one?
The InChIKey is FGFGICMNDNABLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO/c1-23(2,3)20-13-11-18(12-14-20)17-21(24(4)15-8-16-25-24)22(26)19-9-6-5-7-10-19/h5-16,21H,17H2,1-4H3.
What are the key properties of 3-(4-tert-butylphenyl)-2-(2-methylpyrrol-2-yl)-1-phenylpropan-1-one?
3-(4-tert-butylphenyl)-2-(2-methylpyrrol-2-yl)-1-phenylpropan-1-one has a molecular weight of 345.49 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-2-(2-methylpyrrol-2-yl)-1-phenylpropan-1-one is sourced from PubChem (CID 57247723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).