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

C30H30FN2O5PS — CID 143298912

IUPAC[4-[4-[5-[3-(4-fluorophenyl)-3-hydroxypropyl]-3-phenyl-2-sulfanylimidazolidin-4-yl]-3-hydroxyphenyl]phenyl]phosphonic acid
SMILESO=P(O)(O)c1ccc(-c2ccc(C3C(CCC(O)c4ccc(F)cc4)NC(S)N3c3ccccc3)c(O)c2)cc1
InChIInChI=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)
InChIKeyKTFZPIINDLUQGU-UHFFFAOYSA-N
MW580.62 g/mol
LogP5.25
Rot. Bonds8

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 CID143298912
Molecular FormulaC30H30FN2O5PS
Molecular Weight580.62 g/mol
Exact Mass580.16
IUPAC Name[4-[4-[5-[3-(4-fluorophenyl)-3-hydroxypropyl]-3-phenyl-2-sulfanylimidazolidin-4-yl]-3-hydroxyphenyl]phenyl]phosphonic acid
SMILESO=P(O)(O)c1ccc(-c2ccc(C3C(CCC(O)c4ccc(F)cc4)NC(S)N3c3ccccc3)c(O)c2)cc1
InChIInChI=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)
InChIKeyKTFZPIINDLUQGU-UHFFFAOYSA-N
XLogP5.25
TPSA113.26 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500580.62
LogP ≤ 55.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).