(3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propanoic acid

C26H31FO4 — CID 134465785

IUPAC(3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(F)c(C2CCC(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)CC2)c1
InChIInChI=1S/C26H31FO4/c1-30-21-11-12-25(27)24(14-21)19-7-5-17(6-8-19)16-31-22-4-2-3-20(13-22)23(15-26(28)29)18-9-10-18/h2-4,11-14,17-19,23H,5-10,15-16H2,1H3,(H,28,29)/t17?,19?,23-/m0/s1
InChIKeyHIODEEANJKNPJV-WFHLNLCJSA-N
MW426.53 g/mol
LogP6.16
Rot. Bonds9

About (3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propanoic acid

(3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propanoic acid (PubChem CID 134465785) has the molecular formula C26H31FO4 and a molecular weight of 426.53 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propanoic acid
PubChem CID134465785
Molecular FormulaC26H31FO4
Molecular Weight426.53 g/mol
Exact Mass426.22
IUPAC Name(3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(F)c(C2CCC(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)CC2)c1
InChIInChI=1S/C26H31FO4/c1-30-21-11-12-25(27)24(14-21)19-7-5-17(6-8-19)16-31-22-4-2-3-20(13-22)23(15-26(28)29)18-9-10-18/h2-4,11-14,17-19,23H,5-10,15-16H2,1H3,(H,28,29)/t17?,19?,23-/m0/s1
InChIKeyHIODEEANJKNPJV-WFHLNLCJSA-N
XLogP6.16
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.53
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propanoic acid?
The IUPAC name of (3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propanoic acid (CID 134465785) is (3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for (3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propanoic acid is COc1ccc(F)c(C2CCC(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)CC2)c1.
What is the InChIKey of (3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propanoic acid?
The InChIKey is HIODEEANJKNPJV-WFHLNLCJSA-N. The full InChI is InChI=1S/C26H31FO4/c1-30-21-11-12-25(27)24(14-21)19-7-5-17(6-8-19)16-31-22-4-2-3-20(13-22)23(15-26(28)29)18-9-10-18/h2-4,11-14,17-19,23H,5-10,15-16H2,1H3,(H,28,29)/t17?,19?,23-/m0/s1.
What are the key properties of (3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propanoic acid?
(3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propanoic acid has a molecular weight of 426.53 g/mol, XLogP of 6.16, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 134465785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).