1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-fluoro-2,6-bis(hydroxymethyl)phenoxy]ethanone

C24H26FNO4 — CID 2494995

IUPAC1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-fluoro-2,6-bis(hydroxymethyl)phenoxy]ethanone
SMILESCc1ccc(-n2c(C)cc(C(=O)COc3c(CO)cc(F)cc3CO)c2C)cc1C
InChIInChI=1S/C24H26FNO4/c1-14-5-6-21(7-15(14)2)26-16(3)8-22(17(26)4)23(29)13-30-24-18(11-27)9-20(25)10-19(24)12-28/h5-10,27-28H,11-13H2,1-4H3
InChIKeyNQOALKLMEGSGLC-UHFFFAOYSA-N
MW411.47 g/mol
LogP4.10
Rot. Bonds7

About 1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-fluoro-2,6-bis(hydroxymethyl)phenoxy]ethanone

1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-fluoro-2,6-bis(hydroxymethyl)phenoxy]ethanone (PubChem CID 2494995) has the molecular formula C24H26FNO4 and a molecular weight of 411.47 g/mol. Its IUPAC name is 1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-fluoro-2,6-bis(hydroxymethyl)phenoxy]ethanone.

Molecular Properties

Compound Name1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-fluoro-2,6-bis(hydroxymethyl)phenoxy]ethanone
PubChem CID2494995
Molecular FormulaC24H26FNO4
Molecular Weight411.47 g/mol
Exact Mass411.18
IUPAC Name1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-fluoro-2,6-bis(hydroxymethyl)phenoxy]ethanone
SMILESCc1ccc(-n2c(C)cc(C(=O)COc3c(CO)cc(F)cc3CO)c2C)cc1C
InChIInChI=1S/C24H26FNO4/c1-14-5-6-21(7-15(14)2)26-16(3)8-22(17(26)4)23(29)13-30-24-18(11-27)9-20(25)10-19(24)12-28/h5-10,27-28H,11-13H2,1-4H3
InChIKeyNQOALKLMEGSGLC-UHFFFAOYSA-N
XLogP4.10
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-fluoro-2,6-bis(hydroxymethyl)phenoxy]ethanone?
The IUPAC name of 1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-fluoro-2,6-bis(hydroxymethyl)phenoxy]ethanone (CID 2494995) is 1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-fluoro-2,6-bis(hydroxymethyl)phenoxy]ethanone.
What is the SMILES notation for 1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-fluoro-2,6-bis(hydroxymethyl)phenoxy]ethanone?
The canonical SMILES for 1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-fluoro-2,6-bis(hydroxymethyl)phenoxy]ethanone is Cc1ccc(-n2c(C)cc(C(=O)COc3c(CO)cc(F)cc3CO)c2C)cc1C.
What is the InChIKey of 1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-fluoro-2,6-bis(hydroxymethyl)phenoxy]ethanone?
The InChIKey is NQOALKLMEGSGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FNO4/c1-14-5-6-21(7-15(14)2)26-16(3)8-22(17(26)4)23(29)13-30-24-18(11-27)9-20(25)10-19(24)12-28/h5-10,27-28H,11-13H2,1-4H3.
What are the key properties of 1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-fluoro-2,6-bis(hydroxymethyl)phenoxy]ethanone?
1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-fluoro-2,6-bis(hydroxymethyl)phenoxy]ethanone has a molecular weight of 411.47 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-fluoro-2,6-bis(hydroxymethyl)phenoxy]ethanone is sourced from PubChem (CID 2494995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).