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

C20H15Cl2FN2O4 — CID 10026070

IUPAC2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-phenylphenoxy)-2-pyridinyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)c1nc(F)c(Cl)c(Oc2ccc(O)c(-c3ccccc3)c2)c1Cl
InChIInChI=1S/C20H15Cl2FN2O4/c1-25(10-15(27)28)20-17(22)18(16(21)19(23)24-20)29-12-7-8-14(26)13(9-12)11-5-3-2-4-6-11/h2-9,26H,10H2,1H3,(H,27,28)
InChIKeySEWNHCWFNPWKNQ-UHFFFAOYSA-N
MW437.25 g/mol
LogP5.21
Rot. Bonds6

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

2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-phenylphenoxy)-2-pyridinyl]-methylamino]acetic acid (PubChem CID 10026070) has the molecular formula C20H15Cl2FN2O4 and a molecular weight of 437.25 g/mol. Its IUPAC name is 2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-phenylphenoxy)-2-pyridinyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-phenylphenoxy)-2-pyridinyl]-methylamino]acetic acid
PubChem CID10026070
Molecular FormulaC20H15Cl2FN2O4
Molecular Weight437.25 g/mol
Exact Mass436.04
IUPAC Name2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-phenylphenoxy)-2-pyridinyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)c1nc(F)c(Cl)c(Oc2ccc(O)c(-c3ccccc3)c2)c1Cl
InChIInChI=1S/C20H15Cl2FN2O4/c1-25(10-15(27)28)20-17(22)18(16(21)19(23)24-20)29-12-7-8-14(26)13(9-12)11-5-3-2-4-6-11/h2-9,26H,10H2,1H3,(H,27,28)
InChIKeySEWNHCWFNPWKNQ-UHFFFAOYSA-N
XLogP5.21
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.25
LogP ≤ 55.21
H-Bond Donors ≤ 52
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 2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-phenylphenoxy)-2-pyridinyl]-methylamino]acetic acid?
The IUPAC name of 2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-phenylphenoxy)-2-pyridinyl]-methylamino]acetic acid (CID 10026070) is 2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-phenylphenoxy)-2-pyridinyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-phenylphenoxy)-2-pyridinyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-phenylphenoxy)-2-pyridinyl]-methylamino]acetic acid is CN(CC(=O)O)c1nc(F)c(Cl)c(Oc2ccc(O)c(-c3ccccc3)c2)c1Cl.
What is the InChIKey of 2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-phenylphenoxy)-2-pyridinyl]-methylamino]acetic acid?
The InChIKey is SEWNHCWFNPWKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2FN2O4/c1-25(10-15(27)28)20-17(22)18(16(21)19(23)24-20)29-12-7-8-14(26)13(9-12)11-5-3-2-4-6-11/h2-9,26H,10H2,1H3,(H,27,28).
What are the key properties of 2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-phenylphenoxy)-2-pyridinyl]-methylamino]acetic acid?
2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-phenylphenoxy)-2-pyridinyl]-methylamino]acetic acid has a molecular weight of 437.25 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-phenylphenoxy)-2-pyridinyl]-methylamino]acetic acid is sourced from PubChem (CID 10026070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).