2-fluoro-5-[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenoxy]benzoic acid

C22H21FN2O4 — CID 44580042

IUPAC2-fluoro-5-[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenoxy]benzoic acid
SMILESO=C(O)c1cc(Oc2cccc(CCNC[C@H](O)c3cccnc3)c2)ccc1F
InChIInChI=1S/C22H21FN2O4/c23-20-7-6-18(12-19(20)22(27)28)29-17-5-1-3-15(11-17)8-10-25-14-21(26)16-4-2-9-24-13-16/h1-7,9,11-13,21,25-26H,8,10,14H2,(H,27,28)/t21-/m0/s1
InChIKeyYCOKEYJAJQFCRF-NRFANRHFSA-N
MW396.42 g/mol
LogP3.58
Rot. Bonds9

About 2-fluoro-5-[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenoxy]benzoic acid

2-fluoro-5-[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenoxy]benzoic acid (PubChem CID 44580042) has the molecular formula C22H21FN2O4 and a molecular weight of 396.42 g/mol. Its IUPAC name is 2-fluoro-5-[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenoxy]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenoxy]benzoic acid
PubChem CID44580042
Molecular FormulaC22H21FN2O4
Molecular Weight396.42 g/mol
Exact Mass396.15
IUPAC Name2-fluoro-5-[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenoxy]benzoic acid
SMILESO=C(O)c1cc(Oc2cccc(CCNC[C@H](O)c3cccnc3)c2)ccc1F
InChIInChI=1S/C22H21FN2O4/c23-20-7-6-18(12-19(20)22(27)28)29-17-5-1-3-15(11-17)8-10-25-14-21(26)16-4-2-9-24-13-16/h1-7,9,11-13,21,25-26H,8,10,14H2,(H,27,28)/t21-/m0/s1
InChIKeyYCOKEYJAJQFCRF-NRFANRHFSA-N
XLogP3.58
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenoxy]benzoic acid?
The IUPAC name of 2-fluoro-5-[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenoxy]benzoic acid (CID 44580042) is 2-fluoro-5-[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenoxy]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenoxy]benzoic acid?
The canonical SMILES for 2-fluoro-5-[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenoxy]benzoic acid is O=C(O)c1cc(Oc2cccc(CCNC[C@H](O)c3cccnc3)c2)ccc1F.
What is the InChIKey of 2-fluoro-5-[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenoxy]benzoic acid?
The InChIKey is YCOKEYJAJQFCRF-NRFANRHFSA-N. The full InChI is InChI=1S/C22H21FN2O4/c23-20-7-6-18(12-19(20)22(27)28)29-17-5-1-3-15(11-17)8-10-25-14-21(26)16-4-2-9-24-13-16/h1-7,9,11-13,21,25-26H,8,10,14H2,(H,27,28)/t21-/m0/s1.
What are the key properties of 2-fluoro-5-[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenoxy]benzoic acid?
2-fluoro-5-[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenoxy]benzoic acid has a molecular weight of 396.42 g/mol, XLogP of 3.58, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenoxy]benzoic acid is sourced from PubChem (CID 44580042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).