3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-phenylphenoxy)-2-pyridinyl]amino]propanoic acid

C20H15Cl2FN2O4 — CID 10365779

IUPAC3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-phenylphenoxy)-2-pyridinyl]amino]propanoic acid
SMILESO=C(O)CCNc1nc(F)c(Cl)c(Oc2ccc(O)c(-c3ccccc3)c2)c1Cl
InChIInChI=1S/C20H15Cl2FN2O4/c21-16-18(17(22)20(25-19(16)23)24-9-8-15(27)28)29-12-6-7-14(26)13(10-12)11-4-2-1-3-5-11/h1-7,10,26H,8-9H2,(H,24,25)(H,27,28)
InChIKeyZCAOPWQDQBWNAX-UHFFFAOYSA-N
MW437.25 g/mol
LogP5.58
Rot. Bonds7

About 3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-phenylphenoxy)-2-pyridinyl]amino]propanoic acid

3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-phenylphenoxy)-2-pyridinyl]amino]propanoic acid (PubChem CID 10365779) has the molecular formula C20H15Cl2FN2O4 and a molecular weight of 437.25 g/mol. Its IUPAC name is 3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-phenylphenoxy)-2-pyridinyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-phenylphenoxy)-2-pyridinyl]amino]propanoic acid
PubChem CID10365779
Molecular FormulaC20H15Cl2FN2O4
Molecular Weight437.25 g/mol
Exact Mass436.04
IUPAC Name3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-phenylphenoxy)-2-pyridinyl]amino]propanoic acid
SMILESO=C(O)CCNc1nc(F)c(Cl)c(Oc2ccc(O)c(-c3ccccc3)c2)c1Cl
InChIInChI=1S/C20H15Cl2FN2O4/c21-16-18(17(22)20(25-19(16)23)24-9-8-15(27)28)29-12-6-7-14(26)13(10-12)11-4-2-1-3-5-11/h1-7,10,26H,8-9H2,(H,24,25)(H,27,28)
InChIKeyZCAOPWQDQBWNAX-UHFFFAOYSA-N
XLogP5.58
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.25
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-phenylphenoxy)-2-pyridinyl]amino]propanoic acid?
The IUPAC name of 3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-phenylphenoxy)-2-pyridinyl]amino]propanoic acid (CID 10365779) is 3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-phenylphenoxy)-2-pyridinyl]amino]propanoic acid.
What is the SMILES notation for 3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-phenylphenoxy)-2-pyridinyl]amino]propanoic acid?
The canonical SMILES for 3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-phenylphenoxy)-2-pyridinyl]amino]propanoic acid is O=C(O)CCNc1nc(F)c(Cl)c(Oc2ccc(O)c(-c3ccccc3)c2)c1Cl.
What is the InChIKey of 3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-phenylphenoxy)-2-pyridinyl]amino]propanoic acid?
The InChIKey is ZCAOPWQDQBWNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2FN2O4/c21-16-18(17(22)20(25-19(16)23)24-9-8-15(27)28)29-12-6-7-14(26)13(10-12)11-4-2-1-3-5-11/h1-7,10,26H,8-9H2,(H,24,25)(H,27,28).
What are the key properties of 3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-phenylphenoxy)-2-pyridinyl]amino]propanoic acid?
3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-phenylphenoxy)-2-pyridinyl]amino]propanoic acid has a molecular weight of 437.25 g/mol, XLogP of 5.58, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-phenylphenoxy)-2-pyridinyl]amino]propanoic acid is sourced from PubChem (CID 10365779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).