[4-[4-[5-[3-(4-fluorophenyl)-3-hydroxypropyl]-3-phenyl-2-sulfanylimidazolidin-4-yl]-3-hydroxyphenyl]phenyl]phosphonic acid

C30H30FN2O5PS — CID 143298912

About [4-[4-[5-[3-(4-fluorophenyl)-3-hydroxypropyl]-3-phenyl-2-sulfanylimidazolidin-4-yl]-3-hydroxyphenyl]phenyl]phosphonic acid

[4-[4-[5-[3-(4-fluorophenyl)-3-hydroxypropyl]-3-phenyl-2-sulfanylimidazolidin-4-yl]-3-hydroxyphenyl]phenyl]phosphonic acid (PubChem CID 143298912) has the molecular formula C30H30FN2O5PS and a molecular weight of 580.62 g/mol. Its IUPAC name is [4-[4-[5-[3-(4-fluorophenyl)-3-hydroxypropyl]-3-phenyl-2-sulfanylimidazolidin-4-yl]-3-hydroxyphenyl]phenyl]phosphonic acid.

Molecular Properties

• Compound Name: [4-[4-[5-[3-(4-fluorophenyl)-3-hydroxypropyl]-3-phenyl-2-sulfanylimidazolidin-4-yl]-3-hydroxyphenyl]phenyl]phosphonic acid
• PubChem CID: 143298912
• Molecular Formula: C30H30FN2O5PS
• Molecular Weight: 580.62 g/mol
• Exact Mass: 580.16
• IUPAC Name: [4-[4-[5-[3-(4-fluorophenyl)-3-hydroxypropyl]-3-phenyl-2-sulfanylimidazolidin-4-yl]-3-hydroxyphenyl]phenyl]phosphonic acid
• SMILES: O=P(O)(O)c1ccc(-c2ccc(C3C(CCC(O)c4ccc(F)cc4)NC(S)N3c3ccccc3)c(O)c2)cc1
• InChI: InChI=1S/C30H30FN2O5PS/c31-22-11-6-20(7-12-22)27(34)17-16-26-29(33(30(40)32-26)23-4-2-1-3-5-23)25-15-10-21(18-28(25)35)19-8-13-24(14-9-19)39(36,37)38/h1-15,18,26-27,29-30,32,34-35,40H,16-17H2,(H2,36,37,38)
• InChIKey: KTFZPIINDLUQGU-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 113.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	580.62
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[5-[3-(4-fluorophenyl)-3-hydroxypropyl]-3-phenyl-2-sulfanylimidazolidin-4-yl]-3-hydroxyphenyl]phenyl]phosphonic acid?

The IUPAC name of [4-[4-[5-[3-(4-fluorophenyl)-3-hydroxypropyl]-3-phenyl-2-sulfanylimidazolidin-4-yl]-3-hydroxyphenyl]phenyl]phosphonic acid (CID 143298912) is [4-[4-[5-[3-(4-fluorophenyl)-3-hydroxypropyl]-3-phenyl-2-sulfanylimidazolidin-4-yl]-3-hydroxyphenyl]phenyl]phosphonic acid.

What is the SMILES notation for [4-[4-[5-[3-(4-fluorophenyl)-3-hydroxypropyl]-3-phenyl-2-sulfanylimidazolidin-4-yl]-3-hydroxyphenyl]phenyl]phosphonic acid?

The canonical SMILES for [4-[4-[5-[3-(4-fluorophenyl)-3-hydroxypropyl]-3-phenyl-2-sulfanylimidazolidin-4-yl]-3-hydroxyphenyl]phenyl]phosphonic acid is O=P(O)(O)c1ccc(-c2ccc(C3C(CCC(O)c4ccc(F)cc4)NC(S)N3c3ccccc3)c(O)c2)cc1.

What is the InChIKey of [4-[4-[5-[3-(4-fluorophenyl)-3-hydroxypropyl]-3-phenyl-2-sulfanylimidazolidin-4-yl]-3-hydroxyphenyl]phenyl]phosphonic acid?

The InChIKey is KTFZPIINDLUQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN2O5PS/c31-22-11-6-20(7-12-22)27(34)17-16-26-29(33(30(40)32-26)23-4-2-1-3-5-23)25-15-10-21(18-28(25)35)19-8-13-24(14-9-19)39(36,37)38/h1-15,18,26-27,29-30,32,34-35,40H,16-17H2,(H2,36,37,38).

What are the key properties of [4-[4-[5-[3-(4-fluorophenyl)-3-hydroxypropyl]-3-phenyl-2-sulfanylimidazolidin-4-yl]-3-hydroxyphenyl]phenyl]phosphonic acid?

[4-[4-[5-[3-(4-fluorophenyl)-3-hydroxypropyl]-3-phenyl-2-sulfanylimidazolidin-4-yl]-3-hydroxyphenyl]phenyl]phosphonic acid has a molecular weight of 580.62 g/mol, XLogP of 5.25, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[5-[3-(4-fluorophenyl)-3-hydroxypropyl]-3-phenyl-2-sulfanylimidazolidin-4-yl]-3-hydroxyphenyl]phenyl]phosphonic acid is sourced from PubChem (CID 143298912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).