(4S,5S)-5-(2,4-dihydroxyphenyl)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-(4-phenylphenyl)pyrrolidin-2-one

C31H28FNO4 — CID 71103913

IUPAC(4S,5S)-5-(2,4-dihydroxyphenyl)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-(4-phenylphenyl)pyrrolidin-2-one
SMILESO=C1C[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2O)N1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C31H28FNO4/c32-24-11-6-22(7-12-24)28(35)17-10-23-18-30(37)33(31(23)27-16-15-26(34)19-29(27)36)25-13-8-21(9-14-25)20-4-2-1-3-5-20/h1-9,11-16,19,23,28,31,34-36H,10,17-18H2/t23-,28-,31-/m0/s1
InChIKeyAYOJOUSWJOCMAJ-UEACAHGMSA-N
MW497.57 g/mol
LogP6.51
Rot. Bonds7

About (4S,5S)-5-(2,4-dihydroxyphenyl)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-(4-phenylphenyl)pyrrolidin-2-one

(4S,5S)-5-(2,4-dihydroxyphenyl)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-(4-phenylphenyl)pyrrolidin-2-one (PubChem CID 71103913) has the molecular formula C31H28FNO4 and a molecular weight of 497.57 g/mol. Its IUPAC name is (4S,5S)-5-(2,4-dihydroxyphenyl)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-(4-phenylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5S)-5-(2,4-dihydroxyphenyl)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-(4-phenylphenyl)pyrrolidin-2-one
PubChem CID71103913
Molecular FormulaC31H28FNO4
Molecular Weight497.57 g/mol
Exact Mass497.20
IUPAC Name(4S,5S)-5-(2,4-dihydroxyphenyl)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-(4-phenylphenyl)pyrrolidin-2-one
SMILESO=C1C[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2O)N1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C31H28FNO4/c32-24-11-6-22(7-12-24)28(35)17-10-23-18-30(37)33(31(23)27-16-15-26(34)19-29(27)36)25-13-8-21(9-14-25)20-4-2-1-3-5-20/h1-9,11-16,19,23,28,31,34-36H,10,17-18H2/t23-,28-,31-/m0/s1
InChIKeyAYOJOUSWJOCMAJ-UEACAHGMSA-N
XLogP6.51
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.57
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (4S,5S)-5-(2,4-dihydroxyphenyl)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-(4-phenylphenyl)pyrrolidin-2-one?
The IUPAC name of (4S,5S)-5-(2,4-dihydroxyphenyl)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-(4-phenylphenyl)pyrrolidin-2-one (CID 71103913) is (4S,5S)-5-(2,4-dihydroxyphenyl)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-(4-phenylphenyl)pyrrolidin-2-one.
What is the SMILES notation for (4S,5S)-5-(2,4-dihydroxyphenyl)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-(4-phenylphenyl)pyrrolidin-2-one?
The canonical SMILES for (4S,5S)-5-(2,4-dihydroxyphenyl)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-(4-phenylphenyl)pyrrolidin-2-one is O=C1C[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2O)N1c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (4S,5S)-5-(2,4-dihydroxyphenyl)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-(4-phenylphenyl)pyrrolidin-2-one?
The InChIKey is AYOJOUSWJOCMAJ-UEACAHGMSA-N. The full InChI is InChI=1S/C31H28FNO4/c32-24-11-6-22(7-12-24)28(35)17-10-23-18-30(37)33(31(23)27-16-15-26(34)19-29(27)36)25-13-8-21(9-14-25)20-4-2-1-3-5-20/h1-9,11-16,19,23,28,31,34-36H,10,17-18H2/t23-,28-,31-/m0/s1.
What are the key properties of (4S,5S)-5-(2,4-dihydroxyphenyl)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-(4-phenylphenyl)pyrrolidin-2-one?
(4S,5S)-5-(2,4-dihydroxyphenyl)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-(4-phenylphenyl)pyrrolidin-2-one has a molecular weight of 497.57 g/mol, XLogP of 6.51, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-(2,4-dihydroxyphenyl)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-(4-phenylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 71103913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).