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

C26H25FO4 — CID 71460255

IUPAC(3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(F)c(-c2ccc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)cc2)c1
InChIInChI=1S/C26H25FO4/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/h2-8,11-14,18,23H,9-10,15-16H2,1H3,(H,28,29)/t23-/m0/s1
InChIKeyAOQWRXDLJQSDOY-QHCPKHFHSA-N
MW420.48 g/mol
LogP6.05
Rot. Bonds9

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

(3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid (PubChem CID 71460255) has the molecular formula C26H25FO4 and a molecular weight of 420.48 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
PubChem CID71460255
Molecular FormulaC26H25FO4
Molecular Weight420.48 g/mol
Exact Mass420.17
IUPAC Name(3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(F)c(-c2ccc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)cc2)c1
InChIInChI=1S/C26H25FO4/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/h2-8,11-14,18,23H,9-10,15-16H2,1H3,(H,28,29)/t23-/m0/s1
InChIKeyAOQWRXDLJQSDOY-QHCPKHFHSA-N
XLogP6.05
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.48
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 57705851
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CID 16738034
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Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of (3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid (CID 71460255) is (3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for (3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)phenyl]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)phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is AOQWRXDLJQSDOY-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H25FO4/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/h2-8,11-14,18,23H,9-10,15-16H2,1H3,(H,28,29)/t23-/m0/s1.
What are the key properties of (3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid?
(3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 420.48 g/mol, XLogP of 6.05, 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)phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 71460255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).