1-[2-hydroxy-5-[4-[(2-pentylpyrrol-2-yl)methyl]phenyl]cyclohexyl]ethanone

C24H33NO2 — CID 57021082

IUPAC1-[2-hydroxy-5-[4-[(2-pentylpyrrol-2-yl)methyl]phenyl]cyclohexyl]ethanone
SMILESCCCCCC1(Cc2ccc(C3CCC(O)C(C(C)=O)C3)cc2)C=CC=N1
InChIInChI=1S/C24H33NO2/c1-3-4-5-13-24(14-6-15-25-24)17-19-7-9-20(10-8-19)21-11-12-23(27)22(16-21)18(2)26/h6-10,14-15,21-23,27H,3-5,11-13,16-17H2,1-2H3
InChIKeyUNTVBVJQQHWGGA-UHFFFAOYSA-N
MW367.53 g/mol
LogP5.02
Rot. Bonds8

About 1-[2-hydroxy-5-[4-[(2-pentylpyrrol-2-yl)methyl]phenyl]cyclohexyl]ethanone

1-[2-hydroxy-5-[4-[(2-pentylpyrrol-2-yl)methyl]phenyl]cyclohexyl]ethanone (PubChem CID 57021082) has the molecular formula C24H33NO2 and a molecular weight of 367.53 g/mol. Its IUPAC name is 1-[2-hydroxy-5-[4-[(2-pentylpyrrol-2-yl)methyl]phenyl]cyclohexyl]ethanone.

Molecular Properties

Compound Name1-[2-hydroxy-5-[4-[(2-pentylpyrrol-2-yl)methyl]phenyl]cyclohexyl]ethanone
PubChem CID57021082
Molecular FormulaC24H33NO2
Molecular Weight367.53 g/mol
Exact Mass367.25
IUPAC Name1-[2-hydroxy-5-[4-[(2-pentylpyrrol-2-yl)methyl]phenyl]cyclohexyl]ethanone
SMILESCCCCCC1(Cc2ccc(C3CCC(O)C(C(C)=O)C3)cc2)C=CC=N1
InChIInChI=1S/C24H33NO2/c1-3-4-5-13-24(14-6-15-25-24)17-19-7-9-20(10-8-19)21-11-12-23(27)22(16-21)18(2)26/h6-10,14-15,21-23,27H,3-5,11-13,16-17H2,1-2H3
InChIKeyUNTVBVJQQHWGGA-UHFFFAOYSA-N
XLogP5.02
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.53
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[5-[4-[[Bis(prop-2-enyl)amino]methyl]phenyl]-2-hydroxycyclohexyl]ethanone
CID 56975416
1-[5-[4-[(Dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]butan-1-one
CID 57005149
1-[5-[4-[(Dipropylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone
CID 57014885
2-Cyclohexyl-1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone
CID 57046520
2-(4-Chlorophenyl)-1-[2-hydroxy-5-[4-[(2-pentylpyrrol-2-yl)methyl]phenyl]cyclohexyl]ethanone
CID 57062943
Cyclohexyl-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]methanone
CID 57062990
1-[5-[4-[(Dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone
CID 57099025
2-(2-Benzylpyrrol-2-yl)-6-methylcyclohexan-1-ol
CID 57111108
4-[4-[(2-Pentylpyrrol-2-yl)methyl]phenyl]cyclohexan-1-ol
CID 57158642
1-[5-[4-[(Dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-5-methylhexan-1-one
CID 57173771
1-[5-[4-(Diethylaminomethyl)phenyl]-2-hydroxycyclohexyl]ethanone
CID 57317191

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-5-[4-[(2-pentylpyrrol-2-yl)methyl]phenyl]cyclohexyl]ethanone?
The IUPAC name of 1-[2-hydroxy-5-[4-[(2-pentylpyrrol-2-yl)methyl]phenyl]cyclohexyl]ethanone (CID 57021082) is 1-[2-hydroxy-5-[4-[(2-pentylpyrrol-2-yl)methyl]phenyl]cyclohexyl]ethanone.
What is the SMILES notation for 1-[2-hydroxy-5-[4-[(2-pentylpyrrol-2-yl)methyl]phenyl]cyclohexyl]ethanone?
The canonical SMILES for 1-[2-hydroxy-5-[4-[(2-pentylpyrrol-2-yl)methyl]phenyl]cyclohexyl]ethanone is CCCCCC1(Cc2ccc(C3CCC(O)C(C(C)=O)C3)cc2)C=CC=N1.
What is the InChIKey of 1-[2-hydroxy-5-[4-[(2-pentylpyrrol-2-yl)methyl]phenyl]cyclohexyl]ethanone?
The InChIKey is UNTVBVJQQHWGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO2/c1-3-4-5-13-24(14-6-15-25-24)17-19-7-9-20(10-8-19)21-11-12-23(27)22(16-21)18(2)26/h6-10,14-15,21-23,27H,3-5,11-13,16-17H2,1-2H3.
What are the key properties of 1-[2-hydroxy-5-[4-[(2-pentylpyrrol-2-yl)methyl]phenyl]cyclohexyl]ethanone?
1-[2-hydroxy-5-[4-[(2-pentylpyrrol-2-yl)methyl]phenyl]cyclohexyl]ethanone has a molecular weight of 367.53 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-5-[4-[(2-pentylpyrrol-2-yl)methyl]phenyl]cyclohexyl]ethanone is sourced from PubChem (CID 57021082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).