1-[4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-2,2-dimethylpropan-1-one

C21H21F2NO2 — CID 59656586

IUPAC1-[4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CC(c2cc(F)ccc2F)=CC1c1cccc(O)c1
InChIInChI=1S/C21H21F2NO2/c1-21(2,3)20(26)24-12-14(17-11-15(22)7-8-18(17)23)10-19(24)13-5-4-6-16(25)9-13/h4-11,19,25H,12H2,1-3H3
InChIKeyYQNDWHKGOQHVNT-UHFFFAOYSA-N
MW357.40 g/mol
LogP4.68
Rot. Bonds2

About 1-[4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-2,2-dimethylpropan-1-one

1-[4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 59656586) has the molecular formula C21H21F2NO2 and a molecular weight of 357.40 g/mol. Its IUPAC name is 1-[4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-2,2-dimethylpropan-1-one
PubChem CID59656586
Molecular FormulaC21H21F2NO2
Molecular Weight357.40 g/mol
Exact Mass357.15
IUPAC Name1-[4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CC(c2cc(F)ccc2F)=CC1c1cccc(O)c1
InChIInChI=1S/C21H21F2NO2/c1-21(2,3)20(26)24-12-14(17-11-15(22)7-8-18(17)23)10-19(24)13-5-4-6-16(25)9-13/h4-11,19,25H,12H2,1-3H3
InChIKeyYQNDWHKGOQHVNT-UHFFFAOYSA-N
XLogP4.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-2,2-dimethylpropan-1-one (CID 59656586) is 1-[4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CC(c2cc(F)ccc2F)=CC1c1cccc(O)c1.
What is the InChIKey of 1-[4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is YQNDWHKGOQHVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2NO2/c1-21(2,3)20(26)24-12-14(17-11-15(22)7-8-18(17)23)10-19(24)13-5-4-6-16(25)9-13/h4-11,19,25H,12H2,1-3H3.
What are the key properties of 1-[4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-2,2-dimethylpropan-1-one?
1-[4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 357.40 g/mol, XLogP of 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 59656586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).