4-[2-[4-(4-fluoro-2-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethynyl-hydroxyphosphoryl]-3-hydroxybutanoic acid

C27H27FNO5P — CID 21471328

IUPAC4-[2-[4-(4-fluoro-2-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethynyl-hydroxyphosphoryl]-3-hydroxybutanoic acid
SMILESCc1cc(F)ccc1-c1cc(-c2ccccc2)nc(C(C)C)c1C#CP(=O)(O)CC(O)CC(=O)O
InChIInChI=1S/C27H27FNO5P/c1-17(2)27-23(11-12-35(33,34)16-21(30)14-26(31)32)24(22-10-9-20(28)13-18(22)3)15-25(29-27)19-7-5-4-6-8-19/h4-10,13,15,17,21,30H,14,16H2,1-3H3,(H,31,32)(H,33,34)
InChIKeySYSRCRGUMNLOGN-UHFFFAOYSA-N
MW495.49 g/mol
LogP5.40
Rot. Bonds7

About 4-[2-[4-(4-fluoro-2-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethynyl-hydroxyphosphoryl]-3-hydroxybutanoic acid

4-[2-[4-(4-fluoro-2-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethynyl-hydroxyphosphoryl]-3-hydroxybutanoic acid (PubChem CID 21471328) has the molecular formula C27H27FNO5P and a molecular weight of 495.49 g/mol. Its IUPAC name is 4-[2-[4-(4-fluoro-2-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethynyl-hydroxyphosphoryl]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[2-[4-(4-fluoro-2-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethynyl-hydroxyphosphoryl]-3-hydroxybutanoic acid
PubChem CID21471328
Molecular FormulaC27H27FNO5P
Molecular Weight495.49 g/mol
Exact Mass495.16
IUPAC Name4-[2-[4-(4-fluoro-2-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethynyl-hydroxyphosphoryl]-3-hydroxybutanoic acid
SMILESCc1cc(F)ccc1-c1cc(-c2ccccc2)nc(C(C)C)c1C#CP(=O)(O)CC(O)CC(=O)O
InChIInChI=1S/C27H27FNO5P/c1-17(2)27-23(11-12-35(33,34)16-21(30)14-26(31)32)24(22-10-9-20(28)13-18(22)3)15-25(29-27)19-7-5-4-6-8-19/h4-10,13,15,17,21,30H,14,16H2,1-3H3,(H,31,32)(H,33,34)
InChIKeySYSRCRGUMNLOGN-UHFFFAOYSA-N
XLogP5.40
TPSA107.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.49
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-4-[2-[6-(2-benzylphenyl)-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethynyl-hydroxyphosphoryl]-3-hydroxybutanoic acid
CID 15099603
(3S)-4-[2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethenyl-hydroxyphosphoryl]-3-hydroxybutanoic acid
CID 67735760
3-(2,2-dibromoethenyl)-4-(4-fluoro-2-methylphenyl)-6-phenyl-2-propan-2-ylpyridine
CID 15099568
(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[[(E)-2-[4-(4-fluoro-2-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethenyl]-methoxyphosphoryl]butanoic acid
CID 67735711
[3-[[4-(4-fluoro-2-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]oxycarbonyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium
CID 67721150
[4-[2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethynoxy]-2-hydroxy-4-oxobutyl]-hydroxy-oxophosphanium
CID 67714818
(3R,5S)-7-[4-(4-fluoro-3-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid
CID 57056613
(3R,5S)-7-[4-(4-fluorophenyl)-6-(2-methylphenyl)-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid
CID 57112188
(3S)-4-[2-[1-(4-fluorophenyl)-3-methylnaphthalen-2-yl]ethynyl-methoxyphosphoryl]-3-hydroxybutanoic acid
CID 54035229
(3S)-4-[2-[1-(4-fluorophenyl)-3-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]ethynyl-hydroxyphosphoryl]-3-hydroxybutanoic acid
CID 15177246
[(2S)-3-carboxy-2-hydroxypropyl]-[3-[4-(4-fluorophenyl)-6-methyl-2-propan-2-yl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium
CID 67735676
dilithium bis((3S)-4-[2-[3-(4-fluorophenyl)-2-phenyl-5-propan-2-ylimidazol-4-yl]ethyl-hydroxyphosphoryl]-3-hydroxybutanoate)
CID 139606083

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-fluoro-2-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethynyl-hydroxyphosphoryl]-3-hydroxybutanoic acid?
The IUPAC name of 4-[2-[4-(4-fluoro-2-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethynyl-hydroxyphosphoryl]-3-hydroxybutanoic acid (CID 21471328) is 4-[2-[4-(4-fluoro-2-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethynyl-hydroxyphosphoryl]-3-hydroxybutanoic acid.
What is the SMILES notation for 4-[2-[4-(4-fluoro-2-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethynyl-hydroxyphosphoryl]-3-hydroxybutanoic acid?
The canonical SMILES for 4-[2-[4-(4-fluoro-2-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethynyl-hydroxyphosphoryl]-3-hydroxybutanoic acid is Cc1cc(F)ccc1-c1cc(-c2ccccc2)nc(C(C)C)c1C#CP(=O)(O)CC(O)CC(=O)O.
What is the InChIKey of 4-[2-[4-(4-fluoro-2-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethynyl-hydroxyphosphoryl]-3-hydroxybutanoic acid?
The InChIKey is SYSRCRGUMNLOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FNO5P/c1-17(2)27-23(11-12-35(33,34)16-21(30)14-26(31)32)24(22-10-9-20(28)13-18(22)3)15-25(29-27)19-7-5-4-6-8-19/h4-10,13,15,17,21,30H,14,16H2,1-3H3,(H,31,32)(H,33,34).
What are the key properties of 4-[2-[4-(4-fluoro-2-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethynyl-hydroxyphosphoryl]-3-hydroxybutanoic acid?
4-[2-[4-(4-fluoro-2-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethynyl-hydroxyphosphoryl]-3-hydroxybutanoic acid has a molecular weight of 495.49 g/mol, XLogP of 5.40, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4-fluoro-2-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethynyl-hydroxyphosphoryl]-3-hydroxybutanoic acid is sourced from PubChem (CID 21471328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).