(3S)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenoxy]carbonylphenyl]propanoic acid

C26H23FO5 — CID 164822877

IUPAC(3S)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenoxy]carbonylphenyl]propanoic acid
SMILESCOc1ccc(F)c(-c2ccc(OC(=O)c3cccc([C@@H](CC(=O)O)C4CC4)c3)cc2)c1
InChIInChI=1S/C26H23FO5/c1-31-21-11-12-24(27)23(14-21)17-7-9-20(10-8-17)32-26(30)19-4-2-3-18(13-19)22(15-25(28)29)16-5-6-16/h2-4,7-14,16,22H,5-6,15H2,1H3,(H,28,29)/t22-/m0/s1
InChIKeyHPUJJTIIJHXMOM-QFIPXVFZSA-N
MW434.46 g/mol
LogP5.69
Rot. Bonds8

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

(3S)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenoxy]carbonylphenyl]propanoic acid (PubChem CID 164822877) has the molecular formula C26H23FO5 and a molecular weight of 434.46 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenoxy]carbonylphenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenoxy]carbonylphenyl]propanoic acid
PubChem CID164822877
Molecular FormulaC26H23FO5
Molecular Weight434.46 g/mol
Exact Mass434.15
IUPAC Name(3S)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenoxy]carbonylphenyl]propanoic acid
SMILESCOc1ccc(F)c(-c2ccc(OC(=O)c3cccc([C@@H](CC(=O)O)C4CC4)c3)cc2)c1
InChIInChI=1S/C26H23FO5/c1-31-21-11-12-24(27)23(14-21)17-7-9-20(10-8-17)32-26(30)19-4-2-3-18(13-19)22(15-25(28)29)16-5-6-16/h2-4,7-14,16,22H,5-6,15H2,1H3,(H,28,29)/t22-/m0/s1
InChIKeyHPUJJTIIJHXMOM-QFIPXVFZSA-N
XLogP5.69
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.46
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-cyclopropyl-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]propanoic acid
CID 164822897
(3R)-3-[3-[4-(2-fluoro-5-methoxyphenyl)benzoyl]oxyphenyl]-3-hydroxypropanoic acid
CID 155348037
(3S)-3-cyclopropyl-3-[3-[3-(2-fluoro-5-methoxyphenyl)-1,2-oxazole-4-carbonyl]oxyphenyl]propanoic acid
CID 155342070
3-cyclopropyl-3-[3-[[6-fluoro-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid
CID 123968102
(3S)-3-cyclopropyl-3-[3-[[(1R)-4-fluoro-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid
CID 118144977
3-cyclopropyl-3-(4-fluoro-3-phenylphenyl)propanoic acid
CID 117457802
3-cyclopropyl-3-[2-[5-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-6-yl]propanoic acid
CID 118883151
3-[3-[[6-chloro-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 118645796
3-cyclopropyl-3-[3-[[6-(3,5-dimethylphenyl)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid
CID 118645407
methyl 3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-2-methoxy-3,4-dihydro-2H-chromen-6-yl]propanoate
CID 118864013
(3R)-3-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid;(3R)-3-cyclopropyl-3-[3-[[5-[(1S)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 160553596
3-[3-[[6-cyclopentyloxy-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 129288793

Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenoxy]carbonylphenyl]propanoic acid?
The IUPAC name of (3S)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenoxy]carbonylphenyl]propanoic acid (CID 164822877) is (3S)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenoxy]carbonylphenyl]propanoic acid.
What is the SMILES notation for (3S)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenoxy]carbonylphenyl]propanoic acid?
The canonical SMILES for (3S)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenoxy]carbonylphenyl]propanoic acid is COc1ccc(F)c(-c2ccc(OC(=O)c3cccc([C@@H](CC(=O)O)C4CC4)c3)cc2)c1.
What is the InChIKey of (3S)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenoxy]carbonylphenyl]propanoic acid?
The InChIKey is HPUJJTIIJHXMOM-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H23FO5/c1-31-21-11-12-24(27)23(14-21)17-7-9-20(10-8-17)32-26(30)19-4-2-3-18(13-19)22(15-25(28)29)16-5-6-16/h2-4,7-14,16,22H,5-6,15H2,1H3,(H,28,29)/t22-/m0/s1.
What are the key properties of (3S)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenoxy]carbonylphenyl]propanoic acid?
(3S)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenoxy]carbonylphenyl]propanoic acid has a molecular weight of 434.46 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenoxy]carbonylphenyl]propanoic acid is sourced from PubChem (CID 164822877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).