[1-(2-hydroxybutyl)-2,5-dimethylpyrrol-3-yl]-phenylmethanone

C17H21NO2 — CID 23331734

IUPAC[1-(2-hydroxybutyl)-2,5-dimethylpyrrol-3-yl]-phenylmethanone
SMILESCCC(O)Cn1c(C)cc(C(=O)c2ccccc2)c1C
InChIInChI=1S/C17H21NO2/c1-4-15(19)11-18-12(2)10-16(13(18)3)17(20)14-8-6-5-7-9-14/h5-10,15,19H,4,11H2,1-3H3
InChIKeyVFZNSZFSSOYGMI-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.11
Rot. Bonds5

About [1-(2-hydroxybutyl)-2,5-dimethylpyrrol-3-yl]-phenylmethanone

[1-(2-hydroxybutyl)-2,5-dimethylpyrrol-3-yl]-phenylmethanone (PubChem CID 23331734) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is [1-(2-hydroxybutyl)-2,5-dimethylpyrrol-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[1-(2-hydroxybutyl)-2,5-dimethylpyrrol-3-yl]-phenylmethanone
PubChem CID23331734
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name[1-(2-hydroxybutyl)-2,5-dimethylpyrrol-3-yl]-phenylmethanone
SMILESCCC(O)Cn1c(C)cc(C(=O)c2ccccc2)c1C
InChIInChI=1S/C17H21NO2/c1-4-15(19)11-18-12(2)10-16(13(18)3)17(20)14-8-6-5-7-9-14/h5-10,15,19H,4,11H2,1-3H3
InChIKeyVFZNSZFSSOYGMI-UHFFFAOYSA-N
XLogP3.11
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(2-hydroxybutyl)-2,5-dimethylpyrrol-3-yl]-phenylmethanone?
The IUPAC name of [1-(2-hydroxybutyl)-2,5-dimethylpyrrol-3-yl]-phenylmethanone (CID 23331734) is [1-(2-hydroxybutyl)-2,5-dimethylpyrrol-3-yl]-phenylmethanone.
What is the SMILES notation for [1-(2-hydroxybutyl)-2,5-dimethylpyrrol-3-yl]-phenylmethanone?
The canonical SMILES for [1-(2-hydroxybutyl)-2,5-dimethylpyrrol-3-yl]-phenylmethanone is CCC(O)Cn1c(C)cc(C(=O)c2ccccc2)c1C.
What is the InChIKey of [1-(2-hydroxybutyl)-2,5-dimethylpyrrol-3-yl]-phenylmethanone?
The InChIKey is VFZNSZFSSOYGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-4-15(19)11-18-12(2)10-16(13(18)3)17(20)14-8-6-5-7-9-14/h5-10,15,19H,4,11H2,1-3H3.
What are the key properties of [1-(2-hydroxybutyl)-2,5-dimethylpyrrol-3-yl]-phenylmethanone?
[1-(2-hydroxybutyl)-2,5-dimethylpyrrol-3-yl]-phenylmethanone has a molecular weight of 271.36 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-hydroxybutyl)-2,5-dimethylpyrrol-3-yl]-phenylmethanone is sourced from PubChem (CID 23331734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).