1-[5-(4-hydroxypentyl)-1-methylpyrrol-2-yl]-4-(4-methylphenyl)butan-1-one

C21H29NO2 — CID 150433218

IUPAC1-[5-(4-hydroxypentyl)-1-methylpyrrol-2-yl]-4-(4-methylphenyl)butan-1-one
SMILESCc1ccc(CCCC(=O)c2ccc(CCCC(C)O)n2C)cc1
InChIInChI=1S/C21H29NO2/c1-16-10-12-18(13-11-16)7-5-9-21(24)20-15-14-19(22(20)3)8-4-6-17(2)23/h10-15,17,23H,4-9H2,1-3H3
InChIKeyHKFDZHIKHCISOP-UHFFFAOYSA-N
MW327.47 g/mol
LogP4.24
Rot. Bonds9

About 1-[5-(4-hydroxypentyl)-1-methylpyrrol-2-yl]-4-(4-methylphenyl)butan-1-one

1-[5-(4-hydroxypentyl)-1-methylpyrrol-2-yl]-4-(4-methylphenyl)butan-1-one (PubChem CID 150433218) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is 1-[5-(4-hydroxypentyl)-1-methylpyrrol-2-yl]-4-(4-methylphenyl)butan-1-one.

Molecular Properties

Compound Name1-[5-(4-hydroxypentyl)-1-methylpyrrol-2-yl]-4-(4-methylphenyl)butan-1-one
PubChem CID150433218
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Name1-[5-(4-hydroxypentyl)-1-methylpyrrol-2-yl]-4-(4-methylphenyl)butan-1-one
SMILESCc1ccc(CCCC(=O)c2ccc(CCCC(C)O)n2C)cc1
InChIInChI=1S/C21H29NO2/c1-16-10-12-18(13-11-16)7-5-9-21(24)20-15-14-19(22(20)3)8-4-6-17(2)23/h10-15,17,23H,4-9H2,1-3H3
InChIKeyHKFDZHIKHCISOP-UHFFFAOYSA-N
XLogP4.24
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-[(2R)-2-amino-4-hydroxy-2-methylbutyl]-1-methylpyrrol-2-yl]-4-(4-methylphenyl)butan-1-one
CID 146159861
1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-1-methylpyrrol-2-yl]-4-(4-methylphenyl)butan-1-one;(E)-but-2-enoic acid
CID 91506630
1-[1-methyl-5-[6-(4-methylphenyl)hex-1-en-2-yl]pyrrol-2-yl]pentan-3-amine
CID 143376063
[2-amino-4-[5-[4-(3,5-dimethylphenyl)butanoyl]-1-methylpyrrol-2-yl]-2-methylbutyl] dihydrogen phosphate
CID 66672908
1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-1-methylpyrrol-2-yl]-5-phenylpentan-1-one
CID 11359833
methane;5-(4-methylphenyl)pentan-2-one
CID 159376155
[(2R,4R)-2-tert-butyl-4-methyl-4-[2-[1-methyl-5-[4-(4-methylphenyl)butanoyl]pyrrol-2-yl]ethyl]-1,3-oxazolidin-3-yl]methyl formate;[(2R,4R)-2-tert-butyl-4-methyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidin-3-yl]methyl formate
CID 159526910
(2S,3R)-2-hydroxy-3-[3-(4-methylphenyl)propyl]butanedioic acid
CID 58223580
1-hydroxy-4-(4-methylphenyl)butane-1-sulfonic acid
CID 141465682
2-methyl-3-[4-(4-methylphenyl)butanoylamino]propanoic acid
CID 119236583
5-(4-methylphenyl)pentane-2,3-diol
CID 67119841
4-(4-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)butan-1-one
CID 174252989

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-hydroxypentyl)-1-methylpyrrol-2-yl]-4-(4-methylphenyl)butan-1-one?
The IUPAC name of 1-[5-(4-hydroxypentyl)-1-methylpyrrol-2-yl]-4-(4-methylphenyl)butan-1-one (CID 150433218) is 1-[5-(4-hydroxypentyl)-1-methylpyrrol-2-yl]-4-(4-methylphenyl)butan-1-one.
What is the SMILES notation for 1-[5-(4-hydroxypentyl)-1-methylpyrrol-2-yl]-4-(4-methylphenyl)butan-1-one?
The canonical SMILES for 1-[5-(4-hydroxypentyl)-1-methylpyrrol-2-yl]-4-(4-methylphenyl)butan-1-one is Cc1ccc(CCCC(=O)c2ccc(CCCC(C)O)n2C)cc1.
What is the InChIKey of 1-[5-(4-hydroxypentyl)-1-methylpyrrol-2-yl]-4-(4-methylphenyl)butan-1-one?
The InChIKey is HKFDZHIKHCISOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2/c1-16-10-12-18(13-11-16)7-5-9-21(24)20-15-14-19(22(20)3)8-4-6-17(2)23/h10-15,17,23H,4-9H2,1-3H3.
What are the key properties of 1-[5-(4-hydroxypentyl)-1-methylpyrrol-2-yl]-4-(4-methylphenyl)butan-1-one?
1-[5-(4-hydroxypentyl)-1-methylpyrrol-2-yl]-4-(4-methylphenyl)butan-1-one has a molecular weight of 327.47 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-hydroxypentyl)-1-methylpyrrol-2-yl]-4-(4-methylphenyl)butan-1-one is sourced from PubChem (CID 150433218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).