(2R,3S)-3-acetyloxy-2-[(R)-(4-chlorophenyl)-cyclopropylmethyl]-2-fluoro-4-(4-fluoro-3-phenoxyphenyl)-3-methylbutanoic acid

C29H27ClF2O5 — CID 70125450

IUPAC(2R,3S)-3-acetyloxy-2-[(R)-(4-chlorophenyl)-cyclopropylmethyl]-2-fluoro-4-(4-fluoro-3-phenoxyphenyl)-3-methylbutanoic acid
SMILESCC(=O)O[C@@](C)(Cc1ccc(F)c(Oc2ccccc2)c1)[C@@](F)(C(=O)O)[C@@H](c1ccc(Cl)cc1)C1CC1
InChIInChI=1S/C29H27ClF2O5/c1-18(33)37-28(2,17-19-8-15-24(31)25(16-19)36-23-6-4-3-5-7-23)29(32,27(34)35)26(20-9-10-20)21-11-13-22(30)14-12-21/h3-8,11-16,20,26H,9-10,17H2,1-2H3,(H,34,35)/t26-,28+,29+/m1/s1
InChIKeyHAGSINYUNMEPNK-FGUUHEIUSA-N
MW528.98 g/mol
LogP7.12
Rot. Bonds10

About (2R,3S)-3-acetyloxy-2-[(R)-(4-chlorophenyl)-cyclopropylmethyl]-2-fluoro-4-(4-fluoro-3-phenoxyphenyl)-3-methylbutanoic acid

(2R,3S)-3-acetyloxy-2-[(R)-(4-chlorophenyl)-cyclopropylmethyl]-2-fluoro-4-(4-fluoro-3-phenoxyphenyl)-3-methylbutanoic acid (PubChem CID 70125450) has the molecular formula C29H27ClF2O5 and a molecular weight of 528.98 g/mol. Its IUPAC name is (2R,3S)-3-acetyloxy-2-[(R)-(4-chlorophenyl)-cyclopropylmethyl]-2-fluoro-4-(4-fluoro-3-phenoxyphenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-acetyloxy-2-[(R)-(4-chlorophenyl)-cyclopropylmethyl]-2-fluoro-4-(4-fluoro-3-phenoxyphenyl)-3-methylbutanoic acid
PubChem CID70125450
Molecular FormulaC29H27ClF2O5
Molecular Weight528.98 g/mol
Exact Mass528.15
IUPAC Name(2R,3S)-3-acetyloxy-2-[(R)-(4-chlorophenyl)-cyclopropylmethyl]-2-fluoro-4-(4-fluoro-3-phenoxyphenyl)-3-methylbutanoic acid
SMILESCC(=O)O[C@@](C)(Cc1ccc(F)c(Oc2ccccc2)c1)[C@@](F)(C(=O)O)[C@@H](c1ccc(Cl)cc1)C1CC1
InChIInChI=1S/C29H27ClF2O5/c1-18(33)37-28(2,17-19-8-15-24(31)25(16-19)36-23-6-4-3-5-7-23)29(32,27(34)35)26(20-9-10-20)21-11-13-22(30)14-12-21/h3-8,11-16,20,26H,9-10,17H2,1-2H3,(H,34,35)/t26-,28+,29+/m1/s1
InChIKeyHAGSINYUNMEPNK-FGUUHEIUSA-N
XLogP7.12
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.98
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,3S)-3-acetyloxy-2-[(R)-(4-chlorophenyl)-cyclopropylmethyl]-2-fluoro-4-(4-fluoro-3-phenoxyphenyl)-3-methylbutanoic 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
(2R,3R)-2-[(2S)-2-(4-chlorophenyl)-2-cyclopropylethyl]-2-fluoro-4-(4-fluoro-3-phenoxyphenyl)-3-hydroxybutanoic acid
CID 154452581
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
(4-fluoro-3-phenoxyphenyl)methyl 2-(4-chlorophenyl)-2-cyclopropylacetate
CID 54515227
4-[1-cyclopropyl-2-[1-cyclopropyl-2-(4-fluoro-3-phenoxyphenyl)-1-(4-fluorophenyl)propan-2-yl]oxy-1-(4-fluorophenyl)propan-2-yl]-1-fluoro-2-phenoxybenzene
CID 174326708
cyclopropyl 2-fluoro-4-(4-fluoro-3-phenoxyphenyl)-3-hydroxy-2-methylbutanoate
CID 70013522
4-[4-(4-chlorophenyl)-2,3-difluoro-5,5-dimethylhex-2-enyl]-1-fluoro-2-phenoxybenzene
CID 140995550
4-(4-cyclopropyl-5,5,5-trifluoropentyl)-1-fluoro-2-phenoxybenzene
CID 174257785
3-(4-chlorophenyl)-2-methyl-2-(4-phenoxyphenoxy)propanoic acid
CID 10619958
4-(4-chlorophenyl)-4-cyclopropyl-3-fluoro-1-(4-fluoro-3-phenoxyphenyl)but-3-en-2-ol
CID 54171440
(2R)-N-[(4-chlorophenyl)methyl]-4-[(4-fluoro-3-phenoxyphenyl)methyl]-2-methylpiperazine-1-carboxamide
CID 72545765
[(S)-cyano-(4-fluoro-3-phenoxyphenyl)methyl] acetate
CID 10107984

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-acetyloxy-2-[(R)-(4-chlorophenyl)-cyclopropylmethyl]-2-fluoro-4-(4-fluoro-3-phenoxyphenyl)-3-methylbutanoic acid?
The IUPAC name of (2R,3S)-3-acetyloxy-2-[(R)-(4-chlorophenyl)-cyclopropylmethyl]-2-fluoro-4-(4-fluoro-3-phenoxyphenyl)-3-methylbutanoic acid (CID 70125450) is (2R,3S)-3-acetyloxy-2-[(R)-(4-chlorophenyl)-cyclopropylmethyl]-2-fluoro-4-(4-fluoro-3-phenoxyphenyl)-3-methylbutanoic acid.
What is the SMILES notation for (2R,3S)-3-acetyloxy-2-[(R)-(4-chlorophenyl)-cyclopropylmethyl]-2-fluoro-4-(4-fluoro-3-phenoxyphenyl)-3-methylbutanoic acid?
The canonical SMILES for (2R,3S)-3-acetyloxy-2-[(R)-(4-chlorophenyl)-cyclopropylmethyl]-2-fluoro-4-(4-fluoro-3-phenoxyphenyl)-3-methylbutanoic acid is CC(=O)O[C@@](C)(Cc1ccc(F)c(Oc2ccccc2)c1)[C@@](F)(C(=O)O)[C@@H](c1ccc(Cl)cc1)C1CC1.
What is the InChIKey of (2R,3S)-3-acetyloxy-2-[(R)-(4-chlorophenyl)-cyclopropylmethyl]-2-fluoro-4-(4-fluoro-3-phenoxyphenyl)-3-methylbutanoic acid?
The InChIKey is HAGSINYUNMEPNK-FGUUHEIUSA-N. The full InChI is InChI=1S/C29H27ClF2O5/c1-18(33)37-28(2,17-19-8-15-24(31)25(16-19)36-23-6-4-3-5-7-23)29(32,27(34)35)26(20-9-10-20)21-11-13-22(30)14-12-21/h3-8,11-16,20,26H,9-10,17H2,1-2H3,(H,34,35)/t26-,28+,29+/m1/s1.
What are the key properties of (2R,3S)-3-acetyloxy-2-[(R)-(4-chlorophenyl)-cyclopropylmethyl]-2-fluoro-4-(4-fluoro-3-phenoxyphenyl)-3-methylbutanoic acid?
(2R,3S)-3-acetyloxy-2-[(R)-(4-chlorophenyl)-cyclopropylmethyl]-2-fluoro-4-(4-fluoro-3-phenoxyphenyl)-3-methylbutanoic acid has a molecular weight of 528.98 g/mol, XLogP of 7.12, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-acetyloxy-2-[(R)-(4-chlorophenyl)-cyclopropylmethyl]-2-fluoro-4-(4-fluoro-3-phenoxyphenyl)-3-methylbutanoic acid is sourced from PubChem (CID 70125450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).