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

C23H24N2O5 — CID 44579649

IUPAC5-[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenoxy]-2-methoxybenzoic acid
SMILESCOc1ccc(Oc2cccc(CCNC[C@H](O)c3cccnc3)c2)cc1C(=O)O
InChIInChI=1S/C23H24N2O5/c1-29-22-8-7-19(13-20(22)23(27)28)30-18-6-2-4-16(12-18)9-11-25-15-21(26)17-5-3-10-24-14-17/h2-8,10,12-14,21,25-26H,9,11,15H2,1H3,(H,27,28)/t21-/m0/s1
InChIKeyKKJKFIXAOCPHCK-NRFANRHFSA-N
MW408.45 g/mol
LogP3.45
Rot. Bonds10

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

5-[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenoxy]-2-methoxybenzoic acid (PubChem CID 44579649) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is 5-[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenoxy]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenoxy]-2-methoxybenzoic acid
PubChem CID44579649
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name5-[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenoxy]-2-methoxybenzoic acid
SMILESCOc1ccc(Oc2cccc(CCNC[C@H](O)c3cccnc3)c2)cc1C(=O)O
InChIInChI=1S/C23H24N2O5/c1-29-22-8-7-19(13-20(22)23(27)28)30-18-6-2-4-16(12-18)9-11-25-15-21(26)17-5-3-10-24-14-17/h2-8,10,12-14,21,25-26H,9,11,15H2,1H3,(H,27,28)/t21-/m0/s1
InChIKeyKKJKFIXAOCPHCK-NRFANRHFSA-N
XLogP3.45
TPSA100.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 5-[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenoxy]-2-methoxybenzoic acid?
The IUPAC name of 5-[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenoxy]-2-methoxybenzoic acid (CID 44579649) is 5-[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenoxy]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenoxy]-2-methoxybenzoic acid?
The canonical SMILES for 5-[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenoxy]-2-methoxybenzoic acid is COc1ccc(Oc2cccc(CCNC[C@H](O)c3cccnc3)c2)cc1C(=O)O.
What is the InChIKey of 5-[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenoxy]-2-methoxybenzoic acid?
The InChIKey is KKJKFIXAOCPHCK-NRFANRHFSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-29-22-8-7-19(13-20(22)23(27)28)30-18-6-2-4-16(12-18)9-11-25-15-21(26)17-5-3-10-24-14-17/h2-8,10,12-14,21,25-26H,9,11,15H2,1H3,(H,27,28)/t21-/m0/s1.
What are the key properties of 5-[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenoxy]-2-methoxybenzoic acid?
5-[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenoxy]-2-methoxybenzoic acid has a molecular weight of 408.45 g/mol, XLogP of 3.45, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenoxy]-2-methoxybenzoic acid is sourced from PubChem (CID 44579649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).