1-[(2S)-4-(2,5-difluorophenyl)-2-(2-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-2-hydroxy-2-methylpropan-1-one

C20H19F2NO3 — CID 69264938

IUPAC1-[(2S)-4-(2,5-difluorophenyl)-2-(2-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-2-hydroxy-2-methylpropan-1-one
SMILESCC(C)(O)C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1O
InChIInChI=1S/C20H19F2NO3/c1-20(2,26)19(25)23-11-12(15-10-13(21)7-8-16(15)22)9-17(23)14-5-3-4-6-18(14)24/h3-10,17,24,26H,11H2,1-2H3/t17-/m0/s1
InChIKeyHDHVXZIRLKEHAG-KRWDZBQOSA-N
MW359.37 g/mol
LogP3.41
Rot. Bonds3

About 1-[(2S)-4-(2,5-difluorophenyl)-2-(2-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-2-hydroxy-2-methylpropan-1-one

1-[(2S)-4-(2,5-difluorophenyl)-2-(2-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-2-hydroxy-2-methylpropan-1-one (PubChem CID 69264938) has the molecular formula C20H19F2NO3 and a molecular weight of 359.37 g/mol. Its IUPAC name is 1-[(2S)-4-(2,5-difluorophenyl)-2-(2-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(2S)-4-(2,5-difluorophenyl)-2-(2-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-2-hydroxy-2-methylpropan-1-one
PubChem CID69264938
Molecular FormulaC20H19F2NO3
Molecular Weight359.37 g/mol
Exact Mass359.13
IUPAC Name1-[(2S)-4-(2,5-difluorophenyl)-2-(2-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-2-hydroxy-2-methylpropan-1-one
SMILESCC(C)(O)C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1O
InChIInChI=1S/C20H19F2NO3/c1-20(2,26)19(25)23-11-12(15-10-13(21)7-8-16(15)22)9-17(23)14-5-3-4-6-18(14)24/h3-10,17,24,26H,11H2,1-2H3/t17-/m0/s1
InChIKeyHDHVXZIRLKEHAG-KRWDZBQOSA-N
XLogP3.41
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.37
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-(2,5-difluorophenyl)-2-(2-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-2-hydroxy-2-methylpropan-1-one?
The IUPAC name of 1-[(2S)-4-(2,5-difluorophenyl)-2-(2-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-2-hydroxy-2-methylpropan-1-one (CID 69264938) is 1-[(2S)-4-(2,5-difluorophenyl)-2-(2-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-2-hydroxy-2-methylpropan-1-one.
What is the SMILES notation for 1-[(2S)-4-(2,5-difluorophenyl)-2-(2-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-2-hydroxy-2-methylpropan-1-one?
The canonical SMILES for 1-[(2S)-4-(2,5-difluorophenyl)-2-(2-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-2-hydroxy-2-methylpropan-1-one is CC(C)(O)C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1O.
What is the InChIKey of 1-[(2S)-4-(2,5-difluorophenyl)-2-(2-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-2-hydroxy-2-methylpropan-1-one?
The InChIKey is HDHVXZIRLKEHAG-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19F2NO3/c1-20(2,26)19(25)23-11-12(15-10-13(21)7-8-16(15)22)9-17(23)14-5-3-4-6-18(14)24/h3-10,17,24,26H,11H2,1-2H3/t17-/m0/s1.
What are the key properties of 1-[(2S)-4-(2,5-difluorophenyl)-2-(2-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-2-hydroxy-2-methylpropan-1-one?
1-[(2S)-4-(2,5-difluorophenyl)-2-(2-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-2-hydroxy-2-methylpropan-1-one has a molecular weight of 359.37 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-(2,5-difluorophenyl)-2-(2-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 69264938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).