(2R,3R)-2-[(2S)-2-(4-chlorophenyl)-2-cyclopropylethyl]-2-fluoro-4-(4-fluoro-3-phenoxyphenyl)-3-hydroxybutanoic acid

C27H25ClF2O4 — CID 154452581

IUPAC(2R,3R)-2-[(2S)-2-(4-chlorophenyl)-2-cyclopropylethyl]-2-fluoro-4-(4-fluoro-3-phenoxyphenyl)-3-hydroxybutanoic acid
SMILESO=C(O)[C@@](F)(C[C@H](c1ccc(Cl)cc1)C1CC1)[C@H](O)Cc1ccc(F)c(Oc2ccccc2)c1
InChIInChI=1S/C27H25ClF2O4/c28-20-11-9-19(10-12-20)22(18-7-8-18)16-27(30,26(32)33)25(31)15-17-6-13-23(29)24(14-17)34-21-4-2-1-3-5-21/h1-6,9-14,18,22,25,31H,7-8,15-16H2,(H,32,33)/t22-,25+,27+/m0/s1
InChIKeyPAWLGTKCCBMQGP-GEWUYGHSSA-N
MW486.94 g/mol
LogP6.55
Rot. Bonds10

About (2R,3R)-2-[(2S)-2-(4-chlorophenyl)-2-cyclopropylethyl]-2-fluoro-4-(4-fluoro-3-phenoxyphenyl)-3-hydroxybutanoic acid

(2R,3R)-2-[(2S)-2-(4-chlorophenyl)-2-cyclopropylethyl]-2-fluoro-4-(4-fluoro-3-phenoxyphenyl)-3-hydroxybutanoic acid (PubChem CID 154452581) has the molecular formula C27H25ClF2O4 and a molecular weight of 486.94 g/mol. Its IUPAC name is (2R,3R)-2-[(2S)-2-(4-chlorophenyl)-2-cyclopropylethyl]-2-fluoro-4-(4-fluoro-3-phenoxyphenyl)-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2R,3R)-2-[(2S)-2-(4-chlorophenyl)-2-cyclopropylethyl]-2-fluoro-4-(4-fluoro-3-phenoxyphenyl)-3-hydroxybutanoic acid
PubChem CID154452581
Molecular FormulaC27H25ClF2O4
Molecular Weight486.94 g/mol
Exact Mass486.14
IUPAC Name(2R,3R)-2-[(2S)-2-(4-chlorophenyl)-2-cyclopropylethyl]-2-fluoro-4-(4-fluoro-3-phenoxyphenyl)-3-hydroxybutanoic acid
SMILESO=C(O)[C@@](F)(C[C@H](c1ccc(Cl)cc1)C1CC1)[C@H](O)Cc1ccc(F)c(Oc2ccccc2)c1
InChIInChI=1S/C27H25ClF2O4/c28-20-11-9-19(10-12-20)22(18-7-8-18)16-27(30,26(32)33)25(31)15-17-6-13-23(29)24(14-17)34-21-4-2-1-3-5-21/h1-6,9-14,18,22,25,31H,7-8,15-16H2,(H,32,33)/t22-,25+,27+/m0/s1
InChIKeyPAWLGTKCCBMQGP-GEWUYGHSSA-N
XLogP6.55
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.94
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R,3R)-2-[(2S)-2-(4-chlorophenyl)-2-cyclopropylethyl]-2-fluoro-4-(4-fluoro-3-phenoxyphenyl)-3-hydroxybutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[(S)-(4-chlorophenyl)-cyclopropylmethyl]-2-fluoro-4-(4-fluoro-3-phenoxyphenyl)-3-hydroxybutanoic acid
CID 11397324
(4-fluoro-3-phenoxyphenyl)methyl 2-(4-chlorophenyl)-2-cyclopropylacetate
CID 54515227
4-[(Z,4R)-4-(4-chlorophenyl)-4-cyclopropyl-3-fluorobut-2-enyl]-1-fluoro-2-phenoxybenzene;2-[(R)-(4-chlorophenyl)-cyclopropylmethyl]-2-fluoro-4-(4-fluoro-3-phenoxyphenyl)-3-hydroxybutanoic acid
CID 160872058
cyclopropyl 2-fluoro-4-(4-fluoro-3-phenoxyphenyl)-3-hydroxy-2-methylbutanoate
CID 70013522
(2R,3S)-3-acetyloxy-2-[(R)-(4-chlorophenyl)-cyclopropylmethyl]-2-fluoro-4-(4-fluoro-3-phenoxyphenyl)-3-methylbutanoic acid
CID 70125450
4-(4-chlorophenyl)-4-cyclopropyl-3-fluoro-1-(4-fluoro-3-phenoxyphenyl)but-3-en-2-ol
CID 54171440
4-cyclopropyl-3-fluoro-1-(4-fluoro-3-phenoxyphenyl)but-3-en-2-ol
CID 141024524
4-(4-cyclopropyl-5,5,5-trifluoropentyl)-1-fluoro-2-phenoxybenzene
CID 174257785
1-[1-(4-chlorophenyl)cycloprop-2-en-1-yl]-3-(4-fluoro-3-phenoxyphenyl)propan-2-ol
CID 152746808
4-[4-(4-chlorophenyl)-2,3-difluoro-5,5-dimethylhex-2-enyl]-1-fluoro-2-phenoxybenzene
CID 140995550
2-(4-fluoro-3-phenoxyphenyl)ethanamine
CID 170887829
(4-fluoro-3-phenoxyphenyl)methyl-triphenylphosphanium
CID 19754847

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[(2S)-2-(4-chlorophenyl)-2-cyclopropylethyl]-2-fluoro-4-(4-fluoro-3-phenoxyphenyl)-3-hydroxybutanoic acid?
The IUPAC name of (2R,3R)-2-[(2S)-2-(4-chlorophenyl)-2-cyclopropylethyl]-2-fluoro-4-(4-fluoro-3-phenoxyphenyl)-3-hydroxybutanoic acid (CID 154452581) is (2R,3R)-2-[(2S)-2-(4-chlorophenyl)-2-cyclopropylethyl]-2-fluoro-4-(4-fluoro-3-phenoxyphenyl)-3-hydroxybutanoic acid.
What is the SMILES notation for (2R,3R)-2-[(2S)-2-(4-chlorophenyl)-2-cyclopropylethyl]-2-fluoro-4-(4-fluoro-3-phenoxyphenyl)-3-hydroxybutanoic acid?
The canonical SMILES for (2R,3R)-2-[(2S)-2-(4-chlorophenyl)-2-cyclopropylethyl]-2-fluoro-4-(4-fluoro-3-phenoxyphenyl)-3-hydroxybutanoic acid is O=C(O)[C@@](F)(C[C@H](c1ccc(Cl)cc1)C1CC1)[C@H](O)Cc1ccc(F)c(Oc2ccccc2)c1.
What is the InChIKey of (2R,3R)-2-[(2S)-2-(4-chlorophenyl)-2-cyclopropylethyl]-2-fluoro-4-(4-fluoro-3-phenoxyphenyl)-3-hydroxybutanoic acid?
The InChIKey is PAWLGTKCCBMQGP-GEWUYGHSSA-N. The full InChI is InChI=1S/C27H25ClF2O4/c28-20-11-9-19(10-12-20)22(18-7-8-18)16-27(30,26(32)33)25(31)15-17-6-13-23(29)24(14-17)34-21-4-2-1-3-5-21/h1-6,9-14,18,22,25,31H,7-8,15-16H2,(H,32,33)/t22-,25+,27+/m0/s1.
What are the key properties of (2R,3R)-2-[(2S)-2-(4-chlorophenyl)-2-cyclopropylethyl]-2-fluoro-4-(4-fluoro-3-phenoxyphenyl)-3-hydroxybutanoic acid?
(2R,3R)-2-[(2S)-2-(4-chlorophenyl)-2-cyclopropylethyl]-2-fluoro-4-(4-fluoro-3-phenoxyphenyl)-3-hydroxybutanoic acid has a molecular weight of 486.94 g/mol, XLogP of 6.55, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-[(2S)-2-(4-chlorophenyl)-2-cyclopropylethyl]-2-fluoro-4-(4-fluoro-3-phenoxyphenyl)-3-hydroxybutanoic acid is sourced from PubChem (CID 154452581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).