(3R)-3-[3-[4-(2-fluoro-5-methoxyphenyl)benzoyl]oxyphenyl]-3-hydroxypropanoic acid

C23H19FO6 — CID 155348037

IUPAC(3R)-3-[3-[4-(2-fluoro-5-methoxyphenyl)benzoyl]oxyphenyl]-3-hydroxypropanoic acid
SMILESCOc1ccc(F)c(-c2ccc(C(=O)Oc3cccc([C@H](O)CC(=O)O)c3)cc2)c1
InChIInChI=1S/C23H19FO6/c1-29-17-9-10-20(24)19(12-17)14-5-7-15(8-6-14)23(28)30-18-4-2-3-16(11-18)21(25)13-22(26)27/h2-12,21,25H,13H2,1H3,(H,26,27)/t21-/m1/s1
InChIKeyYDJHCXCIDZODBO-OAQYLSRUSA-N
MW410.40 g/mol
LogP4.23
Rot. Bonds7

About (3R)-3-[3-[4-(2-fluoro-5-methoxyphenyl)benzoyl]oxyphenyl]-3-hydroxypropanoic acid

(3R)-3-[3-[4-(2-fluoro-5-methoxyphenyl)benzoyl]oxyphenyl]-3-hydroxypropanoic acid (PubChem CID 155348037) has the molecular formula C23H19FO6 and a molecular weight of 410.40 g/mol. Its IUPAC name is (3R)-3-[3-[4-(2-fluoro-5-methoxyphenyl)benzoyl]oxyphenyl]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(3R)-3-[3-[4-(2-fluoro-5-methoxyphenyl)benzoyl]oxyphenyl]-3-hydroxypropanoic acid
PubChem CID155348037
Molecular FormulaC23H19FO6
Molecular Weight410.40 g/mol
Exact Mass410.12
IUPAC Name(3R)-3-[3-[4-(2-fluoro-5-methoxyphenyl)benzoyl]oxyphenyl]-3-hydroxypropanoic acid
SMILESCOc1ccc(F)c(-c2ccc(C(=O)Oc3cccc([C@H](O)CC(=O)O)c3)cc2)c1
InChIInChI=1S/C23H19FO6/c1-29-17-9-10-20(24)19(12-17)14-5-7-15(8-6-14)23(28)30-18-4-2-3-16(11-18)21(25)13-22(26)27/h2-12,21,25H,13H2,1H3,(H,26,27)/t21-/m1/s1
InChIKeyYDJHCXCIDZODBO-OAQYLSRUSA-N
XLogP4.23
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenoxy]carbonylphenyl]propanoic acid
CID 164822877
(3R)-3-[3-[[(1R)-6-fluoro-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-hydroxypropanoic acid
CID 118145250
(3S)-3-cyclopropyl-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]propanoic acid
CID 164822897
(3R)-3-[3-[[(1R)-4-fluoro-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-hydroxypropanoic acid
CID 118145233
(3R)-3-[3-[[3-(1-fluoro-2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-hydroxypropanoic acid
CID 149255052
(3S)-3-cyclopropyl-3-[3-[3-(2-fluoro-5-methoxyphenyl)-1,2-oxazole-4-carbonyl]oxyphenyl]propanoic acid
CID 155342070
(4R)-4-hydroxy-4-(3-methoxyphenyl)butan-2-one
CID 101411477
bis(3-methoxyphenyl) benzene-1,4-dicarboxylate
CID 91738938
(3R)-3-[3-[[6-cyclohexyloxy-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-hydroxypropanoic acid
CID 118656349
[(2S)-2-[3-[[5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-hydroxyethyl]-methylphosphinic acid
CID 156844290
(3,4-difluorophenyl) 4-methoxybenzoate
CID 159231931
1-[4-[2-hydroxy-2-(3-methoxyphenyl)ethoxy]phenyl]ethanone
CID 81133388

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[4-(2-fluoro-5-methoxyphenyl)benzoyl]oxyphenyl]-3-hydroxypropanoic acid?
The IUPAC name of (3R)-3-[3-[4-(2-fluoro-5-methoxyphenyl)benzoyl]oxyphenyl]-3-hydroxypropanoic acid (CID 155348037) is (3R)-3-[3-[4-(2-fluoro-5-methoxyphenyl)benzoyl]oxyphenyl]-3-hydroxypropanoic acid.
What is the SMILES notation for (3R)-3-[3-[4-(2-fluoro-5-methoxyphenyl)benzoyl]oxyphenyl]-3-hydroxypropanoic acid?
The canonical SMILES for (3R)-3-[3-[4-(2-fluoro-5-methoxyphenyl)benzoyl]oxyphenyl]-3-hydroxypropanoic acid is COc1ccc(F)c(-c2ccc(C(=O)Oc3cccc([C@H](O)CC(=O)O)c3)cc2)c1.
What is the InChIKey of (3R)-3-[3-[4-(2-fluoro-5-methoxyphenyl)benzoyl]oxyphenyl]-3-hydroxypropanoic acid?
The InChIKey is YDJHCXCIDZODBO-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H19FO6/c1-29-17-9-10-20(24)19(12-17)14-5-7-15(8-6-14)23(28)30-18-4-2-3-16(11-18)21(25)13-22(26)27/h2-12,21,25H,13H2,1H3,(H,26,27)/t21-/m1/s1.
What are the key properties of (3R)-3-[3-[4-(2-fluoro-5-methoxyphenyl)benzoyl]oxyphenyl]-3-hydroxypropanoic acid?
(3R)-3-[3-[4-(2-fluoro-5-methoxyphenyl)benzoyl]oxyphenyl]-3-hydroxypropanoic acid has a molecular weight of 410.40 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[4-(2-fluoro-5-methoxyphenyl)benzoyl]oxyphenyl]-3-hydroxypropanoic acid is sourced from PubChem (CID 155348037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).