[4-[4-[(4R,5S)-5-[3-(4-fluorophenyl)-3-oxopropyl]-2-oxo-3-(4-phenylphenyl)imidazolidin-4-yl]-3-hydroxyphenyl]phenyl]-hydroxy-dimethoxyphosphanium

C38H35FN2O6P+ — CID 71103592

IUPAC[4-[4-[(4R,5S)-5-[3-(4-fluorophenyl)-3-oxopropyl]-2-oxo-3-(4-phenylphenyl)imidazolidin-4-yl]-3-hydroxyphenyl]phenyl]-hydroxy-dimethoxyphosphanium
SMILESCO[P+](O)(OC)c1ccc(-c2ccc([C@@H]3[C@H](CCC(=O)c4ccc(F)cc4)NC(=O)N3c3ccc(-c4ccccc4)cc3)c(O)c2)cc1
InChIInChI=1S/C38H34FN2O6P/c1-46-48(45,47-2)32-19-12-27(13-20-32)29-14-21-33(36(43)24-29)37-34(22-23-35(42)28-8-15-30(39)16-9-28)40-38(44)41(37)31-17-10-26(11-18-31)25-6-4-3-5-7-25/h3-21,24,34,37,45H,22-23H2,1-2H3,(H-,40,43,44)/p+1/t34-,37+/m0/s1
InChIKeyDFKPTMNPXDQLGK-PIZIKKFZSA-O
MW665.68 g/mol
LogP7.84
Rot. Bonds11

About [4-[4-[(4R,5S)-5-[3-(4-fluorophenyl)-3-oxopropyl]-2-oxo-3-(4-phenylphenyl)imidazolidin-4-yl]-3-hydroxyphenyl]phenyl]-hydroxy-dimethoxyphosphanium

[4-[4-[(4R,5S)-5-[3-(4-fluorophenyl)-3-oxopropyl]-2-oxo-3-(4-phenylphenyl)imidazolidin-4-yl]-3-hydroxyphenyl]phenyl]-hydroxy-dimethoxyphosphanium (PubChem CID 71103592) has the molecular formula C38H35FN2O6P+ and a molecular weight of 665.68 g/mol. Its IUPAC name is [4-[4-[(4R,5S)-5-[3-(4-fluorophenyl)-3-oxopropyl]-2-oxo-3-(4-phenylphenyl)imidazolidin-4-yl]-3-hydroxyphenyl]phenyl]-hydroxy-dimethoxyphosphanium.

Molecular Properties

Compound Name[4-[4-[(4R,5S)-5-[3-(4-fluorophenyl)-3-oxopropyl]-2-oxo-3-(4-phenylphenyl)imidazolidin-4-yl]-3-hydroxyphenyl]phenyl]-hydroxy-dimethoxyphosphanium
PubChem CID71103592
Molecular FormulaC38H35FN2O6P+
Molecular Weight665.68 g/mol
Exact Mass665.22
IUPAC Name[4-[4-[(4R,5S)-5-[3-(4-fluorophenyl)-3-oxopropyl]-2-oxo-3-(4-phenylphenyl)imidazolidin-4-yl]-3-hydroxyphenyl]phenyl]-hydroxy-dimethoxyphosphanium
SMILESCO[P+](O)(OC)c1ccc(-c2ccc([C@@H]3[C@H](CCC(=O)c4ccc(F)cc4)NC(=O)N3c3ccc(-c4ccccc4)cc3)c(O)c2)cc1
InChIInChI=1S/C38H34FN2O6P/c1-46-48(45,47-2)32-19-12-27(13-20-32)29-14-21-33(36(43)24-29)37-34(22-23-35(42)28-8-15-30(39)16-9-28)40-38(44)41(37)31-17-10-26(11-18-31)25-6-4-3-5-7-25/h3-21,24,34,37,45H,22-23H2,1-2H3,(H-,40,43,44)/p+1/t34-,37+/m0/s1
InChIKeyDFKPTMNPXDQLGK-PIZIKKFZSA-O
XLogP7.84
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.68
LogP ≤ 57.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-[(4R,5R)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-3-(4-phenylphenyl)imidazolidin-4-yl]-3-hydroxyphenyl]phenyl]phosphonic acid
CID 25055193
[4-[4-[(4R,5R)-5-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-3-(4-phenylphenyl)imidazolidin-4-yl]-3-hydroxyphenyl]phenyl]phosphonic acid
CID 25055443
(4S,5R)-4-[3-(4-fluorophenyl)-3-oxopropyl]-5-[2-hydroxy-4-(3-hydroxyphenyl)phenyl]-1-phenylimidazolidin-2-one
CID 57784020
(4S,5R)-4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-5-[4-(3-hydroxyphenyl)-2-phenylmethoxyphenyl]-1-phenylimidazolidin-2-one
CID 57784200
(4S,5R)-5-[4-(4-dimethoxyphosphorylphenyl)-2-hydroxyphenyl]-4-[3-(4-fluorophenyl)-3-oxopropyl]-1-phenylimidazolidin-2-one
CID 57784377
(4S,5R)-5-[4-(4-dimethoxyphosphorylphenyl)-2-phenylmethoxyphenyl]-4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-1-phenylimidazolidin-2-one
CID 57784430
[(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-[4-[(4R,5S)-5-[3-(4-fluorophenyl)-3-oxopropyl]-2-oxo-3-phenylimidazolidin-4-yl]-3-hydroxyphenyl]phenyl]oxan-2-yl]methyl acetate
CID 70994910
(4S,5R)-5-[2-butoxy-4-(3-hydroxyphenyl)phenyl]-4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-1-phenylimidazolidin-2-one
CID 70995036
(4S,5R)-5-[2-butoxy-4-(3-hydroxyphenyl)phenyl]-4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-1-(4-phenylphenyl)imidazolidin-2-one
CID 71103543
[4-[4-[(4R,5R)-5-[3-(4-fluorophenyl)-3-oxopropyl]-2-oxo-3-(4-phenylphenyl)-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]-hydroxy-dimethoxyphosphanium
CID 71103544
[4-[4-[(4R,5R)-5-[3-(4-fluorophenyl)-3-hydroxypropyl]-1-methyl-2-oxo-3-(4-phenylphenyl)imidazolidin-4-yl]-3-hydroxyphenyl]phenyl]-trihydroxyphosphanium
CID 71103555
[4-[4-[(4R,5R)-5-[3-(4-fluorophenyl)-3-oxopropyl]-2-oxo-3-(4-phenylphenyl)-1,3-oxazolidin-4-yl]-3-hydroxyphenyl]phenyl]-hydroxy-dimethoxyphosphanium
CID 71103559

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(4R,5S)-5-[3-(4-fluorophenyl)-3-oxopropyl]-2-oxo-3-(4-phenylphenyl)imidazolidin-4-yl]-3-hydroxyphenyl]phenyl]-hydroxy-dimethoxyphosphanium?
The IUPAC name of [4-[4-[(4R,5S)-5-[3-(4-fluorophenyl)-3-oxopropyl]-2-oxo-3-(4-phenylphenyl)imidazolidin-4-yl]-3-hydroxyphenyl]phenyl]-hydroxy-dimethoxyphosphanium (CID 71103592) is [4-[4-[(4R,5S)-5-[3-(4-fluorophenyl)-3-oxopropyl]-2-oxo-3-(4-phenylphenyl)imidazolidin-4-yl]-3-hydroxyphenyl]phenyl]-hydroxy-dimethoxyphosphanium.
What is the SMILES notation for [4-[4-[(4R,5S)-5-[3-(4-fluorophenyl)-3-oxopropyl]-2-oxo-3-(4-phenylphenyl)imidazolidin-4-yl]-3-hydroxyphenyl]phenyl]-hydroxy-dimethoxyphosphanium?
The canonical SMILES for [4-[4-[(4R,5S)-5-[3-(4-fluorophenyl)-3-oxopropyl]-2-oxo-3-(4-phenylphenyl)imidazolidin-4-yl]-3-hydroxyphenyl]phenyl]-hydroxy-dimethoxyphosphanium is CO[P+](O)(OC)c1ccc(-c2ccc([C@@H]3[C@H](CCC(=O)c4ccc(F)cc4)NC(=O)N3c3ccc(-c4ccccc4)cc3)c(O)c2)cc1.
What is the InChIKey of [4-[4-[(4R,5S)-5-[3-(4-fluorophenyl)-3-oxopropyl]-2-oxo-3-(4-phenylphenyl)imidazolidin-4-yl]-3-hydroxyphenyl]phenyl]-hydroxy-dimethoxyphosphanium?
The InChIKey is DFKPTMNPXDQLGK-PIZIKKFZSA-O. The full InChI is InChI=1S/C38H34FN2O6P/c1-46-48(45,47-2)32-19-12-27(13-20-32)29-14-21-33(36(43)24-29)37-34(22-23-35(42)28-8-15-30(39)16-9-28)40-38(44)41(37)31-17-10-26(11-18-31)25-6-4-3-5-7-25/h3-21,24,34,37,45H,22-23H2,1-2H3,(H-,40,43,44)/p+1/t34-,37+/m0/s1.
What are the key properties of [4-[4-[(4R,5S)-5-[3-(4-fluorophenyl)-3-oxopropyl]-2-oxo-3-(4-phenylphenyl)imidazolidin-4-yl]-3-hydroxyphenyl]phenyl]-hydroxy-dimethoxyphosphanium?
[4-[4-[(4R,5S)-5-[3-(4-fluorophenyl)-3-oxopropyl]-2-oxo-3-(4-phenylphenyl)imidazolidin-4-yl]-3-hydroxyphenyl]phenyl]-hydroxy-dimethoxyphosphanium has a molecular weight of 665.68 g/mol, XLogP of 7.84, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(4R,5S)-5-[3-(4-fluorophenyl)-3-oxopropyl]-2-oxo-3-(4-phenylphenyl)imidazolidin-4-yl]-3-hydroxyphenyl]phenyl]-hydroxy-dimethoxyphosphanium is sourced from PubChem (CID 71103592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).