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

C31H29FN2O4 — CID 25055711

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

(4R,5R)-4-(2,4-dihydroxyphenyl)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-methyl-3-(4-phenylphenyl)imidazolidin-2-one (PubChem CID 25055711) has the molecular formula C31H29FN2O4 and a molecular weight of 512.58 g/mol. Its IUPAC name is (4R,5R)-4-(2,4-dihydroxyphenyl)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-methyl-3-(4-phenylphenyl)imidazolidin-2-one.

Molecular Properties

• Compound Name: (4R,5R)-4-(2,4-dihydroxyphenyl)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-methyl-3-(4-phenylphenyl)imidazolidin-2-one
• PubChem CID: 25055711
• Molecular Formula: C31H29FN2O4
• Molecular Weight: 512.58 g/mol
• Exact Mass: 512.21
• IUPAC Name: (4R,5R)-4-(2,4-dihydroxyphenyl)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-methyl-3-(4-phenylphenyl)imidazolidin-2-one
• SMILES: CN1C(=O)N(c2ccc(-c3ccccc3)cc2)[C@H](c2ccc(O)cc2O)[C@H]1CC[C@H](O)c1ccc(F)cc1
• InChI: InChI=1S/C31H29FN2O4/c1-33-27(17-18-28(36)22-7-11-23(32)12-8-22)30(26-16-15-25(35)19-29(26)37)34(31(33)38)24-13-9-21(10-14-24)20-5-3-2-4-6-20/h2-16,19,27-28,30,35-37H,17-18H2,1H3/t27-,28+,30-/m1/s1
• InChIKey: IZQHZDOUBGVMGC-OYKXOOMRSA-N
• XLogP: 6.40
• TPSA: 84.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.58
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-(2,4-dihydroxyphenyl)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-methyl-3-(4-phenylphenyl)imidazolidin-2-one?

The IUPAC name of (4R,5R)-4-(2,4-dihydroxyphenyl)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-methyl-3-(4-phenylphenyl)imidazolidin-2-one (CID 25055711) is (4R,5R)-4-(2,4-dihydroxyphenyl)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-methyl-3-(4-phenylphenyl)imidazolidin-2-one.

What is the SMILES notation for (4R,5R)-4-(2,4-dihydroxyphenyl)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-methyl-3-(4-phenylphenyl)imidazolidin-2-one?

The canonical SMILES for (4R,5R)-4-(2,4-dihydroxyphenyl)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-methyl-3-(4-phenylphenyl)imidazolidin-2-one is CN1C(=O)N(c2ccc(-c3ccccc3)cc2)[C@H](c2ccc(O)cc2O)[C@H]1CC[C@H](O)c1ccc(F)cc1.

What is the InChIKey of (4R,5R)-4-(2,4-dihydroxyphenyl)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-methyl-3-(4-phenylphenyl)imidazolidin-2-one?

The InChIKey is IZQHZDOUBGVMGC-OYKXOOMRSA-N. The full InChI is InChI=1S/C31H29FN2O4/c1-33-27(17-18-28(36)22-7-11-23(32)12-8-22)30(26-16-15-25(35)19-29(26)37)34(31(33)38)24-13-9-21(10-14-24)20-5-3-2-4-6-20/h2-16,19,27-28,30,35-37H,17-18H2,1H3/t27-,28+,30-/m1/s1.

What are the key properties of (4R,5R)-4-(2,4-dihydroxyphenyl)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-methyl-3-(4-phenylphenyl)imidazolidin-2-one?

(4R,5R)-4-(2,4-dihydroxyphenyl)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-methyl-3-(4-phenylphenyl)imidazolidin-2-one has a molecular weight of 512.58 g/mol, XLogP of 6.40, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-4-(2,4-dihydroxyphenyl)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-methyl-3-(4-phenylphenyl)imidazolidin-2-one is sourced from PubChem (CID 25055711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).