(3S)-3-cyclopropyl-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]propanoic acid

C25H22FNO5 — CID 164822897

IUPAC(3S)-3-cyclopropyl-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]propanoic acid
SMILESCOc1cc(-c2ccc(C(=O)Oc3cccc([C@@H](CC(=O)O)C4CC4)c3)cc2)c(F)cn1
InChIInChI=1S/C25H22FNO5/c1-31-23-12-21(22(26)14-27-23)16-7-9-17(10-8-16)25(30)32-19-4-2-3-18(11-19)20(13-24(28)29)15-5-6-15/h2-4,7-12,14-15,20H,5-6,13H2,1H3,(H,28,29)/t20-/m0/s1
InChIKeyMCMVVKJXJJHUSQ-FQEVSTJZSA-N
MW435.45 g/mol
LogP5.08
Rot. Bonds8

About (3S)-3-cyclopropyl-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]propanoic acid

(3S)-3-cyclopropyl-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]propanoic acid (PubChem CID 164822897) has the molecular formula C25H22FNO5 and a molecular weight of 435.45 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-cyclopropyl-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]propanoic acid
PubChem CID164822897
Molecular FormulaC25H22FNO5
Molecular Weight435.45 g/mol
Exact Mass435.15
IUPAC Name(3S)-3-cyclopropyl-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]propanoic acid
SMILESCOc1cc(-c2ccc(C(=O)Oc3cccc([C@@H](CC(=O)O)C4CC4)c3)cc2)c(F)cn1
InChIInChI=1S/C25H22FNO5/c1-31-23-12-21(22(26)14-27-23)16-7-9-17(10-8-16)25(30)32-19-4-2-3-18(11-19)20(13-24(28)29)15-5-6-15/h2-4,7-12,14-15,20H,5-6,13H2,1H3,(H,28,29)/t20-/m0/s1
InChIKeyMCMVVKJXJJHUSQ-FQEVSTJZSA-N
XLogP5.08
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.45
LogP ≤ 55.08
H-Bond Donors ≤ 51
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-[5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoyl]oxyphenyl]propanoic acid
CID 164822915
(3S)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenoxy]carbonylphenyl]propanoic acid
CID 164822877
[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate
CID 165067670
[2-cyclopropyl-2-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]ethyl]-methylphosphinic acid
CID 155342098
(3R)-3-[3-[4-(2-fluoro-5-methoxyphenyl)benzoyl]oxyphenyl]-3-hydroxypropanoic acid
CID 155348037
(3R)-3-cyclopropyl-3-[3-[[1-(5-fluoro-2-methoxy-4-pyridinyl)pyrazol-4-yl]methoxy]phenyl]propanoic acid
CID 126576858
[3-(1-cyclopropyl-3-methoxy-3-oxopropyl)phenyl] 5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate
CID 155341965
[3-[(1R,2S)-1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate
CID 164822894
(3S)-3-cyclopropyl-3-[3-[3-(2-fluoro-5-methoxyphenyl)-1,2-oxazole-4-carbonyl]oxyphenyl]propanoic acid
CID 155342070
[3-[(1R)-1-cyclopropyl-2-[ethoxy(methyl)phosphoryl]ethyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate
CID 155731032
(2S,3R)-3-cyclopropyl-3-[3-[4-(2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoic acid
CID 164822865
methyl 3-cyclopropyl-3-[3-[[5-(5-fluoro-2-methoxy-4-pyridinyl)-6-(2-methylpropyl)pyrazin-2-yl]methoxy]phenyl]propanoate
CID 118645732

Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclopropyl-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]propanoic acid?
The IUPAC name of (3S)-3-cyclopropyl-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]propanoic acid (CID 164822897) is (3S)-3-cyclopropyl-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]propanoic acid.
What is the SMILES notation for (3S)-3-cyclopropyl-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]propanoic acid?
The canonical SMILES for (3S)-3-cyclopropyl-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]propanoic acid is COc1cc(-c2ccc(C(=O)Oc3cccc([C@@H](CC(=O)O)C4CC4)c3)cc2)c(F)cn1.
What is the InChIKey of (3S)-3-cyclopropyl-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]propanoic acid?
The InChIKey is MCMVVKJXJJHUSQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H22FNO5/c1-31-23-12-21(22(26)14-27-23)16-7-9-17(10-8-16)25(30)32-19-4-2-3-18(11-19)20(13-24(28)29)15-5-6-15/h2-4,7-12,14-15,20H,5-6,13H2,1H3,(H,28,29)/t20-/m0/s1.
What are the key properties of (3S)-3-cyclopropyl-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]propanoic acid?
(3S)-3-cyclopropyl-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]propanoic acid has a molecular weight of 435.45 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-cyclopropyl-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]propanoic acid is sourced from PubChem (CID 164822897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).