1-(1-butylpyrrol-2-yl)-3-(3-methylphenyl)propan-1-one

C18H23NO — CID 163213460

IUPAC1-(1-butylpyrrol-2-yl)-3-(3-methylphenyl)propan-1-one
SMILESCCCCn1cccc1C(=O)CCc1cccc(C)c1
InChIInChI=1S/C18H23NO/c1-3-4-12-19-13-6-9-17(19)18(20)11-10-16-8-5-7-15(2)14-16/h5-9,13-14H,3-4,10-12H2,1-2H3
InChIKeyHNDGWUPDSDRTBL-UHFFFAOYSA-N
MW269.39 g/mol
LogP4.41
Rot. Bonds7

About 1-(1-butylpyrrol-2-yl)-3-(3-methylphenyl)propan-1-one

1-(1-butylpyrrol-2-yl)-3-(3-methylphenyl)propan-1-one (PubChem CID 163213460) has the molecular formula C18H23NO and a molecular weight of 269.39 g/mol. Its IUPAC name is 1-(1-butylpyrrol-2-yl)-3-(3-methylphenyl)propan-1-one.

Molecular Properties

Compound Name1-(1-butylpyrrol-2-yl)-3-(3-methylphenyl)propan-1-one
PubChem CID163213460
Molecular FormulaC18H23NO
Molecular Weight269.39 g/mol
Exact Mass269.18
IUPAC Name1-(1-butylpyrrol-2-yl)-3-(3-methylphenyl)propan-1-one
SMILESCCCCn1cccc1C(=O)CCc1cccc(C)c1
InChIInChI=1S/C18H23NO/c1-3-4-12-19-13-6-9-17(19)18(20)11-10-16-8-5-7-15(2)14-16/h5-9,13-14H,3-4,10-12H2,1-2H3
InChIKeyHNDGWUPDSDRTBL-UHFFFAOYSA-N
XLogP4.41
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-methylphenyl)-1-phenylpropan-1-one
CID 24725661
1-(2,6-dimethylphenyl)-3-(3-methylphenyl)propan-1-one
CID 24725685
3-(3-methylphenyl)-1-(4-methylphenyl)propan-1-one
CID 24725664
1-decylpyrrole-2-carboxylic acid
CID 79103270
1-(2,5-dimethylphenyl)-3-(3-methylphenyl)propan-1-one
CID 24725684
ethane;1-methyl-3-pentylbenzene
CID 143267779
1-butyl-3-methylbenzene;ethane;propane
CID 142068173
N-methyl-N-[2-(3-methylphenyl)ethyl]pentanamide
CID 23577992
4-(3-methylphenyl)-2-oxobutanoic acid
CID 82185755
N,N-diethyl-3-(3-methylphenyl)propanamide
CID 60701900
1-(3-chlorophenyl)-3-(3-methylphenyl)propan-1-one
CID 24725678
3-(3-methylphenyl)-1-pyrimidin-5-ylpropan-1-one
CID 105085449

Frequently Asked Questions

What is the IUPAC name of 1-(1-butylpyrrol-2-yl)-3-(3-methylphenyl)propan-1-one?
The IUPAC name of 1-(1-butylpyrrol-2-yl)-3-(3-methylphenyl)propan-1-one (CID 163213460) is 1-(1-butylpyrrol-2-yl)-3-(3-methylphenyl)propan-1-one.
What is the SMILES notation for 1-(1-butylpyrrol-2-yl)-3-(3-methylphenyl)propan-1-one?
The canonical SMILES for 1-(1-butylpyrrol-2-yl)-3-(3-methylphenyl)propan-1-one is CCCCn1cccc1C(=O)CCc1cccc(C)c1.
What is the InChIKey of 1-(1-butylpyrrol-2-yl)-3-(3-methylphenyl)propan-1-one?
The InChIKey is HNDGWUPDSDRTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO/c1-3-4-12-19-13-6-9-17(19)18(20)11-10-16-8-5-7-15(2)14-16/h5-9,13-14H,3-4,10-12H2,1-2H3.
What are the key properties of 1-(1-butylpyrrol-2-yl)-3-(3-methylphenyl)propan-1-one?
1-(1-butylpyrrol-2-yl)-3-(3-methylphenyl)propan-1-one has a molecular weight of 269.39 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butylpyrrol-2-yl)-3-(3-methylphenyl)propan-1-one is sourced from PubChem (CID 163213460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).