1-[4-[4-(4-hydroxyphenyl)-1H-pyrrol-2-yl]phenyl]-2,2-dimethylpropan-1-one

C21H21NO2 — CID 58408967

IUPAC1-[4-[4-(4-hydroxyphenyl)-1H-pyrrol-2-yl]phenyl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1ccc(-c2cc(-c3ccc(O)cc3)c[nH]2)cc1
InChIInChI=1S/C21H21NO2/c1-21(2,3)20(24)16-6-4-15(5-7-16)19-12-17(13-22-19)14-8-10-18(23)11-9-14/h4-13,22-23H,1-3H3
InChIKeyIBXMASYKXZESTN-UHFFFAOYSA-N
MW319.40 g/mol
LogP5.28
Rot. Bonds3

About 1-[4-[4-(4-hydroxyphenyl)-1H-pyrrol-2-yl]phenyl]-2,2-dimethylpropan-1-one

1-[4-[4-(4-hydroxyphenyl)-1H-pyrrol-2-yl]phenyl]-2,2-dimethylpropan-1-one (PubChem CID 58408967) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is 1-[4-[4-(4-hydroxyphenyl)-1H-pyrrol-2-yl]phenyl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[4-(4-hydroxyphenyl)-1H-pyrrol-2-yl]phenyl]-2,2-dimethylpropan-1-one
PubChem CID58408967
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Name1-[4-[4-(4-hydroxyphenyl)-1H-pyrrol-2-yl]phenyl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1ccc(-c2cc(-c3ccc(O)cc3)c[nH]2)cc1
InChIInChI=1S/C21H21NO2/c1-21(2,3)20(24)16-6-4-15(5-7-16)19-12-17(13-22-19)14-8-10-18(23)11-9-14/h4-13,22-23H,1-3H3
InChIKeyIBXMASYKXZESTN-UHFFFAOYSA-N
XLogP5.28
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.40
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-hydroxyphenyl)-1H-pyrrol-2-yl]phenyl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[4-(4-hydroxyphenyl)-1H-pyrrol-2-yl]phenyl]-2,2-dimethylpropan-1-one (CID 58408967) is 1-[4-[4-(4-hydroxyphenyl)-1H-pyrrol-2-yl]phenyl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[4-(4-hydroxyphenyl)-1H-pyrrol-2-yl]phenyl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[4-(4-hydroxyphenyl)-1H-pyrrol-2-yl]phenyl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)c1ccc(-c2cc(-c3ccc(O)cc3)c[nH]2)cc1.
What is the InChIKey of 1-[4-[4-(4-hydroxyphenyl)-1H-pyrrol-2-yl]phenyl]-2,2-dimethylpropan-1-one?
The InChIKey is IBXMASYKXZESTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2/c1-21(2,3)20(24)16-6-4-15(5-7-16)19-12-17(13-22-19)14-8-10-18(23)11-9-14/h4-13,22-23H,1-3H3.
What are the key properties of 1-[4-[4-(4-hydroxyphenyl)-1H-pyrrol-2-yl]phenyl]-2,2-dimethylpropan-1-one?
1-[4-[4-(4-hydroxyphenyl)-1H-pyrrol-2-yl]phenyl]-2,2-dimethylpropan-1-one has a molecular weight of 319.40 g/mol, XLogP of 5.28, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-hydroxyphenyl)-1H-pyrrol-2-yl]phenyl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 58408967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).