1-(2,4-diphenyl-1H-pyrrol-3-yl)-3-methylbutan-1-one

C21H21NO — CID 19098662

IUPAC1-(2,4-diphenyl-1H-pyrrol-3-yl)-3-methylbutan-1-one
SMILESCC(C)CC(=O)c1c(-c2ccccc2)c[nH]c1-c1ccccc1
InChIInChI=1S/C21H21NO/c1-15(2)13-19(23)20-18(16-9-5-3-6-10-16)14-22-21(20)17-11-7-4-8-12-17/h3-12,14-15,22H,13H2,1-2H3
InChIKeyCNMIPSXUCXUEGE-UHFFFAOYSA-N
MW303.41 g/mol
LogP5.58
Rot. Bonds5

About 1-(2,4-diphenyl-1H-pyrrol-3-yl)-3-methylbutan-1-one

1-(2,4-diphenyl-1H-pyrrol-3-yl)-3-methylbutan-1-one (PubChem CID 19098662) has the molecular formula C21H21NO and a molecular weight of 303.41 g/mol. Its IUPAC name is 1-(2,4-diphenyl-1H-pyrrol-3-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(2,4-diphenyl-1H-pyrrol-3-yl)-3-methylbutan-1-one
PubChem CID19098662
Molecular FormulaC21H21NO
Molecular Weight303.41 g/mol
Exact Mass303.16
IUPAC Name1-(2,4-diphenyl-1H-pyrrol-3-yl)-3-methylbutan-1-one
SMILESCC(C)CC(=O)c1c(-c2ccccc2)c[nH]c1-c1ccccc1
InChIInChI=1S/C21H21NO/c1-15(2)13-19(23)20-18(16-9-5-3-6-10-16)14-22-21(20)17-11-7-4-8-12-17/h3-12,14-15,22H,13H2,1-2H3
InChIKeyCNMIPSXUCXUEGE-UHFFFAOYSA-N
XLogP5.58
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.41
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-diphenyl-1H-pyrrol-3-yl)-3-methylbutan-1-one?
The IUPAC name of 1-(2,4-diphenyl-1H-pyrrol-3-yl)-3-methylbutan-1-one (CID 19098662) is 1-(2,4-diphenyl-1H-pyrrol-3-yl)-3-methylbutan-1-one.
What is the SMILES notation for 1-(2,4-diphenyl-1H-pyrrol-3-yl)-3-methylbutan-1-one?
The canonical SMILES for 1-(2,4-diphenyl-1H-pyrrol-3-yl)-3-methylbutan-1-one is CC(C)CC(=O)c1c(-c2ccccc2)c[nH]c1-c1ccccc1.
What is the InChIKey of 1-(2,4-diphenyl-1H-pyrrol-3-yl)-3-methylbutan-1-one?
The InChIKey is CNMIPSXUCXUEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO/c1-15(2)13-19(23)20-18(16-9-5-3-6-10-16)14-22-21(20)17-11-7-4-8-12-17/h3-12,14-15,22H,13H2,1-2H3.
What are the key properties of 1-(2,4-diphenyl-1H-pyrrol-3-yl)-3-methylbutan-1-one?
1-(2,4-diphenyl-1H-pyrrol-3-yl)-3-methylbutan-1-one has a molecular weight of 303.41 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-diphenyl-1H-pyrrol-3-yl)-3-methylbutan-1-one is sourced from PubChem (CID 19098662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).