2-[(S)-(4-chlorophenyl)-cyclopropylmethyl]-2-fluoro-4-(4-fluoro-3-phenoxyphenyl)-3-hydroxybutanoic acid

C26H23ClF2O4 — CID 11397324

IUPAC2-[(S)-(4-chlorophenyl)-cyclopropylmethyl]-2-fluoro-4-(4-fluoro-3-phenoxyphenyl)-3-hydroxybutanoic acid
SMILESO=C(O)C(F)(C(O)Cc1ccc(F)c(Oc2ccccc2)c1)[C@H](c1ccc(Cl)cc1)C1CC1
InChIInChI=1S/C26H23ClF2O4/c27-19-11-9-18(10-12-19)24(17-7-8-17)26(29,25(31)32)23(30)15-16-6-13-21(28)22(14-16)33-20-4-2-1-3-5-20/h1-6,9-14,17,23-24,30H,7-8,15H2,(H,31,32)/t23?,24-,26?/m0/s1
InChIKeyAWVPCUWIFBXMBZ-QWJQGLKASA-N
MW472.92 g/mol
LogP6.16
Rot. Bonds9

About 2-[(S)-(4-chlorophenyl)-cyclopropylmethyl]-2-fluoro-4-(4-fluoro-3-phenoxyphenyl)-3-hydroxybutanoic acid

2-[(S)-(4-chlorophenyl)-cyclopropylmethyl]-2-fluoro-4-(4-fluoro-3-phenoxyphenyl)-3-hydroxybutanoic acid (PubChem CID 11397324) has the molecular formula C26H23ClF2O4 and a molecular weight of 472.92 g/mol. Its IUPAC name is 2-[(S)-(4-chlorophenyl)-cyclopropylmethyl]-2-fluoro-4-(4-fluoro-3-phenoxyphenyl)-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[(S)-(4-chlorophenyl)-cyclopropylmethyl]-2-fluoro-4-(4-fluoro-3-phenoxyphenyl)-3-hydroxybutanoic acid
PubChem CID11397324
Molecular FormulaC26H23ClF2O4
Molecular Weight472.92 g/mol
Exact Mass472.13
IUPAC Name2-[(S)-(4-chlorophenyl)-cyclopropylmethyl]-2-fluoro-4-(4-fluoro-3-phenoxyphenyl)-3-hydroxybutanoic acid
SMILESO=C(O)C(F)(C(O)Cc1ccc(F)c(Oc2ccccc2)c1)[C@H](c1ccc(Cl)cc1)C1CC1
InChIInChI=1S/C26H23ClF2O4/c27-19-11-9-18(10-12-19)24(17-7-8-17)26(29,25(31)32)23(30)15-16-6-13-21(28)22(14-16)33-20-4-2-1-3-5-20/h1-6,9-14,17,23-24,30H,7-8,15H2,(H,31,32)/t23?,24-,26?/m0/s1
InChIKeyAWVPCUWIFBXMBZ-QWJQGLKASA-N
XLogP6.16
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.92
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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
(2R,3R)-2-[(2S)-2-(4-chlorophenyl)-2-cyclopropylethyl]-2-fluoro-4-(4-fluoro-3-phenoxyphenyl)-3-hydroxybutanoic acid
CID 154452581
(2R,3S)-3-acetyloxy-2-[(R)-(4-chlorophenyl)-cyclopropylmethyl]-2-fluoro-4-(4-fluoro-3-phenoxyphenyl)-3-methylbutanoic acid
CID 70125450
(4-fluoro-3-phenoxyphenyl)methyl 2-(4-chlorophenyl)-2-cyclopropylacetate
CID 54515227
cyclopropyl 2-fluoro-4-(4-fluoro-3-phenoxyphenyl)-3-hydroxy-2-methylbutanoate
CID 70013522
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-[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
4-[4-(4-chlorophenyl)-2,3-difluoro-5,5-dimethylhex-2-enyl]-1-fluoro-2-phenoxybenzene
CID 140995550
(4-fluoro-3-phenoxyphenyl)methyl-triphenylphosphanium
CID 19754847

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-(4-chlorophenyl)-cyclopropylmethyl]-2-fluoro-4-(4-fluoro-3-phenoxyphenyl)-3-hydroxybutanoic acid?
The IUPAC name of 2-[(S)-(4-chlorophenyl)-cyclopropylmethyl]-2-fluoro-4-(4-fluoro-3-phenoxyphenyl)-3-hydroxybutanoic acid (CID 11397324) is 2-[(S)-(4-chlorophenyl)-cyclopropylmethyl]-2-fluoro-4-(4-fluoro-3-phenoxyphenyl)-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[(S)-(4-chlorophenyl)-cyclopropylmethyl]-2-fluoro-4-(4-fluoro-3-phenoxyphenyl)-3-hydroxybutanoic acid?
The canonical SMILES for 2-[(S)-(4-chlorophenyl)-cyclopropylmethyl]-2-fluoro-4-(4-fluoro-3-phenoxyphenyl)-3-hydroxybutanoic acid is O=C(O)C(F)(C(O)Cc1ccc(F)c(Oc2ccccc2)c1)[C@H](c1ccc(Cl)cc1)C1CC1.
What is the InChIKey of 2-[(S)-(4-chlorophenyl)-cyclopropylmethyl]-2-fluoro-4-(4-fluoro-3-phenoxyphenyl)-3-hydroxybutanoic acid?
The InChIKey is AWVPCUWIFBXMBZ-QWJQGLKASA-N. The full InChI is InChI=1S/C26H23ClF2O4/c27-19-11-9-18(10-12-19)24(17-7-8-17)26(29,25(31)32)23(30)15-16-6-13-21(28)22(14-16)33-20-4-2-1-3-5-20/h1-6,9-14,17,23-24,30H,7-8,15H2,(H,31,32)/t23?,24-,26?/m0/s1.
What are the key properties of 2-[(S)-(4-chlorophenyl)-cyclopropylmethyl]-2-fluoro-4-(4-fluoro-3-phenoxyphenyl)-3-hydroxybutanoic acid?
2-[(S)-(4-chlorophenyl)-cyclopropylmethyl]-2-fluoro-4-(4-fluoro-3-phenoxyphenyl)-3-hydroxybutanoic acid has a molecular weight of 472.92 g/mol, XLogP of 6.16, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-(4-chlorophenyl)-cyclopropylmethyl]-2-fluoro-4-(4-fluoro-3-phenoxyphenyl)-3-hydroxybutanoic acid is sourced from PubChem (CID 11397324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).