[4-[4-[(4R,5R)-5-[3-(4-fluorophenyl)-3-hydroxypropyl]-1-methyl-2-oxo-3-(4-phenylphenyl)imidazolidin-4-yl]-3-hydroxyphenyl]phenyl]-trihydroxyphosphanium

C37H35FN2O6P+ — CID 71103555

IUPAC[4-[4-[(4R,5R)-5-[3-(4-fluorophenyl)-3-hydroxypropyl]-1-methyl-2-oxo-3-(4-phenylphenyl)imidazolidin-4-yl]-3-hydroxyphenyl]phenyl]-trihydroxyphosphanium
SMILESCN1C(=O)N(c2ccc(-c3ccccc3)cc2)[C@H](c2ccc(-c3ccc([P+](O)(O)O)cc3)cc2O)[C@H]1CCC(O)c1ccc(F)cc1
InChIInChI=1S/C37H34FN2O6P/c1-39-33(21-22-34(41)27-7-14-29(38)15-8-27)36(40(37(39)43)30-16-9-25(10-17-30)24-5-3-2-4-6-24)32-20-13-28(23-35(32)42)26-11-18-31(19-12-26)47(44,45)46/h2-20,23,33-34,36,41,44-46H,21-22H2,1H3/p+1/t33-,34?,36-/m1/s1
InChIKeyKBALMEDSWLAKTE-LZCQFPOASA-O
MW653.67 g/mol
LogP6.73
Rot. Bonds9

About [4-[4-[(4R,5R)-5-[3-(4-fluorophenyl)-3-hydroxypropyl]-1-methyl-2-oxo-3-(4-phenylphenyl)imidazolidin-4-yl]-3-hydroxyphenyl]phenyl]-trihydroxyphosphanium

[4-[4-[(4R,5R)-5-[3-(4-fluorophenyl)-3-hydroxypropyl]-1-methyl-2-oxo-3-(4-phenylphenyl)imidazolidin-4-yl]-3-hydroxyphenyl]phenyl]-trihydroxyphosphanium (PubChem CID 71103555) has the molecular formula C37H35FN2O6P+ and a molecular weight of 653.67 g/mol. Its IUPAC name is [4-[4-[(4R,5R)-5-[3-(4-fluorophenyl)-3-hydroxypropyl]-1-methyl-2-oxo-3-(4-phenylphenyl)imidazolidin-4-yl]-3-hydroxyphenyl]phenyl]-trihydroxyphosphanium.

Molecular Properties

Compound Name[4-[4-[(4R,5R)-5-[3-(4-fluorophenyl)-3-hydroxypropyl]-1-methyl-2-oxo-3-(4-phenylphenyl)imidazolidin-4-yl]-3-hydroxyphenyl]phenyl]-trihydroxyphosphanium
PubChem CID71103555
Molecular FormulaC37H35FN2O6P+
Molecular Weight653.67 g/mol
Exact Mass653.22
IUPAC Name[4-[4-[(4R,5R)-5-[3-(4-fluorophenyl)-3-hydroxypropyl]-1-methyl-2-oxo-3-(4-phenylphenyl)imidazolidin-4-yl]-3-hydroxyphenyl]phenyl]-trihydroxyphosphanium
SMILESCN1C(=O)N(c2ccc(-c3ccccc3)cc2)[C@H](c2ccc(-c3ccc([P+](O)(O)O)cc3)cc2O)[C@H]1CCC(O)c1ccc(F)cc1
InChIInChI=1S/C37H34FN2O6P/c1-39-33(21-22-34(41)27-7-14-29(38)15-8-27)36(40(37(39)43)30-16-9-25(10-17-30)24-5-3-2-4-6-24)32-20-13-28(23-35(32)42)26-11-18-31(19-12-26)47(44,45)46/h2-20,23,33-34,36,41,44-46H,21-22H2,1H3/p+1/t33-,34?,36-/m1/s1
InChIKeyKBALMEDSWLAKTE-LZCQFPOASA-O
XLogP6.73
TPSA124.70 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.67
LogP ≤ 56.73
H-Bond Donors ≤ 55
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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Frequently Asked Questions

What is the IUPAC name of [4-[4-[(4R,5R)-5-[3-(4-fluorophenyl)-3-hydroxypropyl]-1-methyl-2-oxo-3-(4-phenylphenyl)imidazolidin-4-yl]-3-hydroxyphenyl]phenyl]-trihydroxyphosphanium?
The IUPAC name of [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) is [4-[4-[(4R,5R)-5-[3-(4-fluorophenyl)-3-hydroxypropyl]-1-methyl-2-oxo-3-(4-phenylphenyl)imidazolidin-4-yl]-3-hydroxyphenyl]phenyl]-trihydroxyphosphanium.
What is the SMILES notation for [4-[4-[(4R,5R)-5-[3-(4-fluorophenyl)-3-hydroxypropyl]-1-methyl-2-oxo-3-(4-phenylphenyl)imidazolidin-4-yl]-3-hydroxyphenyl]phenyl]-trihydroxyphosphanium?
The canonical SMILES for [4-[4-[(4R,5R)-5-[3-(4-fluorophenyl)-3-hydroxypropyl]-1-methyl-2-oxo-3-(4-phenylphenyl)imidazolidin-4-yl]-3-hydroxyphenyl]phenyl]-trihydroxyphosphanium is CN1C(=O)N(c2ccc(-c3ccccc3)cc2)[C@H](c2ccc(-c3ccc([P+](O)(O)O)cc3)cc2O)[C@H]1CCC(O)c1ccc(F)cc1.
What is the InChIKey of [4-[4-[(4R,5R)-5-[3-(4-fluorophenyl)-3-hydroxypropyl]-1-methyl-2-oxo-3-(4-phenylphenyl)imidazolidin-4-yl]-3-hydroxyphenyl]phenyl]-trihydroxyphosphanium?
The InChIKey is KBALMEDSWLAKTE-LZCQFPOASA-O. The full InChI is InChI=1S/C37H34FN2O6P/c1-39-33(21-22-34(41)27-7-14-29(38)15-8-27)36(40(37(39)43)30-16-9-25(10-17-30)24-5-3-2-4-6-24)32-20-13-28(23-35(32)42)26-11-18-31(19-12-26)47(44,45)46/h2-20,23,33-34,36,41,44-46H,21-22H2,1H3/p+1/t33-,34?,36-/m1/s1.
What are the key properties of [4-[4-[(4R,5R)-5-[3-(4-fluorophenyl)-3-hydroxypropyl]-1-methyl-2-oxo-3-(4-phenylphenyl)imidazolidin-4-yl]-3-hydroxyphenyl]phenyl]-trihydroxyphosphanium?
[4-[4-[(4R,5R)-5-[3-(4-fluorophenyl)-3-hydroxypropyl]-1-methyl-2-oxo-3-(4-phenylphenyl)imidazolidin-4-yl]-3-hydroxyphenyl]phenyl]-trihydroxyphosphanium has a molecular weight of 653.67 g/mol, XLogP of 6.73, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(4R,5R)-5-[3-(4-fluorophenyl)-3-hydroxypropyl]-1-methyl-2-oxo-3-(4-phenylphenyl)imidazolidin-4-yl]-3-hydroxyphenyl]phenyl]-trihydroxyphosphanium is sourced from PubChem (CID 71103555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).