1-(2,5-dimethylpyrrol-1-yl)-4-phenylbutane-1,4-dione

C16H17NO2 — CID 56926335

IUPAC1-(2,5-dimethylpyrrol-1-yl)-4-phenylbutane-1,4-dione
SMILESCc1ccc(C)n1C(=O)CCC(=O)c1ccccc1
InChIInChI=1S/C16H17NO2/c1-12-8-9-13(2)17(12)16(19)11-10-15(18)14-6-4-3-5-7-14/h3-9H,10-11H2,1-2H3
InChIKeyDZQUONDFNTWPBW-UHFFFAOYSA-N
MW255.32 g/mol
LogP3.41
Rot. Bonds4

About 1-(2,5-dimethylpyrrol-1-yl)-4-phenylbutane-1,4-dione

1-(2,5-dimethylpyrrol-1-yl)-4-phenylbutane-1,4-dione (PubChem CID 56926335) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 1-(2,5-dimethylpyrrol-1-yl)-4-phenylbutane-1,4-dione.

Molecular Properties

Compound Name1-(2,5-dimethylpyrrol-1-yl)-4-phenylbutane-1,4-dione
PubChem CID56926335
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name1-(2,5-dimethylpyrrol-1-yl)-4-phenylbutane-1,4-dione
SMILESCc1ccc(C)n1C(=O)CCC(=O)c1ccccc1
InChIInChI=1S/C16H17NO2/c1-12-8-9-13(2)17(12)16(19)11-10-15(18)14-6-4-3-5-7-14/h3-9H,10-11H2,1-2H3
InChIKeyDZQUONDFNTWPBW-UHFFFAOYSA-N
XLogP3.41
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-phenylbutan-1-one;hydrobromide
CID 139638507
5-hydroxy-1-phenylhexane-1,4-dione
CID 102259650
1-phenylbutan-1-one
CID 10315
1-phenylheptane-1,6-dione
CID 11333176
4-oxo-4-phenylbutanoyl chloride
CID 10932389
4-oxo-4-phenylbutanethioic S-acid
CID 54460780
ethane;3-hydroxy-1-phenylpropan-1-one
CID 90864393
4-methyl-3-(3-oxo-3-phenylpropyl)-1,3-thiazol-2-one
CID 116691894
1-phenyl-4-(4-propan-2-ylpiperazin-1-yl)butane-1,4-dione
CID 91004491
methyl-bis(3-oxo-3-phenylpropyl)azanium chloride
CID 11067528
1-phenyloctadecane-1,17-dione
CID 70545901
1-phenyldodecane-1,11-dione
CID 13147766

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylpyrrol-1-yl)-4-phenylbutane-1,4-dione?
The IUPAC name of 1-(2,5-dimethylpyrrol-1-yl)-4-phenylbutane-1,4-dione (CID 56926335) is 1-(2,5-dimethylpyrrol-1-yl)-4-phenylbutane-1,4-dione.
What is the SMILES notation for 1-(2,5-dimethylpyrrol-1-yl)-4-phenylbutane-1,4-dione?
The canonical SMILES for 1-(2,5-dimethylpyrrol-1-yl)-4-phenylbutane-1,4-dione is Cc1ccc(C)n1C(=O)CCC(=O)c1ccccc1.
What is the InChIKey of 1-(2,5-dimethylpyrrol-1-yl)-4-phenylbutane-1,4-dione?
The InChIKey is DZQUONDFNTWPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c1-12-8-9-13(2)17(12)16(19)11-10-15(18)14-6-4-3-5-7-14/h3-9H,10-11H2,1-2H3.
What are the key properties of 1-(2,5-dimethylpyrrol-1-yl)-4-phenylbutane-1,4-dione?
1-(2,5-dimethylpyrrol-1-yl)-4-phenylbutane-1,4-dione has a molecular weight of 255.32 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylpyrrol-1-yl)-4-phenylbutane-1,4-dione is sourced from PubChem (CID 56926335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).