(3S)-3-cyclopropyl-3-[3-[3-(2-fluoro-5-methoxyphenyl)-1,2-oxazole-4-carbonyl]oxyphenyl]propanoic acid

C23H20FNO6 — CID 155342070

IUPAC(3S)-3-cyclopropyl-3-[3-[3-(2-fluoro-5-methoxyphenyl)-1,2-oxazole-4-carbonyl]oxyphenyl]propanoic acid
SMILESCOc1ccc(F)c(-c2nocc2C(=O)Oc2cccc([C@@H](CC(=O)O)C3CC3)c2)c1
InChIInChI=1S/C23H20FNO6/c1-29-15-7-8-20(24)18(10-15)22-19(12-30-25-22)23(28)31-16-4-2-3-14(9-16)17(11-21(26)27)13-5-6-13/h2-4,7-10,12-13,17H,5-6,11H2,1H3,(H,26,27)/t17-/m0/s1
InChIKeyZXYITRMNGADBTP-KRWDZBQOSA-N
MW425.41 g/mol
LogP4.68
Rot. Bonds8

About (3S)-3-cyclopropyl-3-[3-[3-(2-fluoro-5-methoxyphenyl)-1,2-oxazole-4-carbonyl]oxyphenyl]propanoic acid

(3S)-3-cyclopropyl-3-[3-[3-(2-fluoro-5-methoxyphenyl)-1,2-oxazole-4-carbonyl]oxyphenyl]propanoic acid (PubChem CID 155342070) has the molecular formula C23H20FNO6 and a molecular weight of 425.41 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-3-[3-[3-(2-fluoro-5-methoxyphenyl)-1,2-oxazole-4-carbonyl]oxyphenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-cyclopropyl-3-[3-[3-(2-fluoro-5-methoxyphenyl)-1,2-oxazole-4-carbonyl]oxyphenyl]propanoic acid
PubChem CID155342070
Molecular FormulaC23H20FNO6
Molecular Weight425.41 g/mol
Exact Mass425.13
IUPAC Name(3S)-3-cyclopropyl-3-[3-[3-(2-fluoro-5-methoxyphenyl)-1,2-oxazole-4-carbonyl]oxyphenyl]propanoic acid
SMILESCOc1ccc(F)c(-c2nocc2C(=O)Oc2cccc([C@@H](CC(=O)O)C3CC3)c2)c1
InChIInChI=1S/C23H20FNO6/c1-29-15-7-8-20(24)18(10-15)22-19(12-30-25-22)23(28)31-16-4-2-3-14(9-16)17(11-21(26)27)13-5-6-13/h2-4,7-10,12-13,17H,5-6,11H2,1H3,(H,26,27)/t17-/m0/s1
InChIKeyZXYITRMNGADBTP-KRWDZBQOSA-N
XLogP4.68
TPSA98.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
3-[3-[[6-chloro-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 118645796
3-cyclopropyl-3-[3-[[6-fluoro-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid
CID 123968102
3-cyclopropyl-3-[3-[[6-(3,5-dimethylphenyl)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid
CID 118645407
3-[3-[[6-cyclopentyloxy-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 129288793
3-[3-[[6-butyl-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 118645365
3-[3-[[6-cyclohexyloxy-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 129288817
3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-morpholin-4-ylpyrazin-2-yl]methoxy]phenyl]propanoic acid
CID 118645666
(3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-[(2,2,3,3-tetramethylcyclopropyl)methoxy]-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid;sulfane
CID 158045196
(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-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(3,3,3-trifluoropropoxy)pyrazin-2-yl]methoxy]phenyl]propanoic acid
CID 129288810
(3S)-3-cyclopropyl-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]propanoic acid
CID 164822897

Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclopropyl-3-[3-[3-(2-fluoro-5-methoxyphenyl)-1,2-oxazole-4-carbonyl]oxyphenyl]propanoic acid?
The IUPAC name of (3S)-3-cyclopropyl-3-[3-[3-(2-fluoro-5-methoxyphenyl)-1,2-oxazole-4-carbonyl]oxyphenyl]propanoic acid (CID 155342070) is (3S)-3-cyclopropyl-3-[3-[3-(2-fluoro-5-methoxyphenyl)-1,2-oxazole-4-carbonyl]oxyphenyl]propanoic acid.
What is the SMILES notation for (3S)-3-cyclopropyl-3-[3-[3-(2-fluoro-5-methoxyphenyl)-1,2-oxazole-4-carbonyl]oxyphenyl]propanoic acid?
The canonical SMILES for (3S)-3-cyclopropyl-3-[3-[3-(2-fluoro-5-methoxyphenyl)-1,2-oxazole-4-carbonyl]oxyphenyl]propanoic acid is COc1ccc(F)c(-c2nocc2C(=O)Oc2cccc([C@@H](CC(=O)O)C3CC3)c2)c1.
What is the InChIKey of (3S)-3-cyclopropyl-3-[3-[3-(2-fluoro-5-methoxyphenyl)-1,2-oxazole-4-carbonyl]oxyphenyl]propanoic acid?
The InChIKey is ZXYITRMNGADBTP-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H20FNO6/c1-29-15-7-8-20(24)18(10-15)22-19(12-30-25-22)23(28)31-16-4-2-3-14(9-16)17(11-21(26)27)13-5-6-13/h2-4,7-10,12-13,17H,5-6,11H2,1H3,(H,26,27)/t17-/m0/s1.
What are the key properties of (3S)-3-cyclopropyl-3-[3-[3-(2-fluoro-5-methoxyphenyl)-1,2-oxazole-4-carbonyl]oxyphenyl]propanoic acid?
(3S)-3-cyclopropyl-3-[3-[3-(2-fluoro-5-methoxyphenyl)-1,2-oxazole-4-carbonyl]oxyphenyl]propanoic acid has a molecular weight of 425.41 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-cyclopropyl-3-[3-[3-(2-fluoro-5-methoxyphenyl)-1,2-oxazole-4-carbonyl]oxyphenyl]propanoic acid is sourced from PubChem (CID 155342070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).