6-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]pyridine-3-carboxylic acid

C22H21ClN2O4 — CID 24822304

IUPAC6-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(Oc2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)nc1
InChIInChI=1S/C22H21ClN2O4/c23-18-3-1-2-16(12-18)20(26)14-24-11-10-15-4-7-19(8-5-15)29-21-9-6-17(13-25-21)22(27)28/h1-9,12-13,20,24,26H,10-11,14H2,(H,27,28)/t20-/m0/s1
InChIKeyNJVIQYGVTISQPV-FQEVSTJZSA-N
MW412.87 g/mol
LogP4.09
Rot. Bonds9

About 6-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]pyridine-3-carboxylic acid

6-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]pyridine-3-carboxylic acid (PubChem CID 24822304) has the molecular formula C22H21ClN2O4 and a molecular weight of 412.87 g/mol. Its IUPAC name is 6-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]pyridine-3-carboxylic acid
PubChem CID24822304
Molecular FormulaC22H21ClN2O4
Molecular Weight412.87 g/mol
Exact Mass412.12
IUPAC Name6-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(Oc2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)nc1
InChIInChI=1S/C22H21ClN2O4/c23-18-3-1-2-16(12-18)20(26)14-24-11-10-15-4-7-19(8-5-15)29-21-9-6-17(13-25-21)22(27)28/h1-9,12-13,20,24,26H,10-11,14H2,(H,27,28)/t20-/m0/s1
InChIKeyNJVIQYGVTISQPV-FQEVSTJZSA-N
XLogP4.09
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 54.09
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 6-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]pyridine-3-carboxylic acid?
The IUPAC name of 6-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]pyridine-3-carboxylic acid (CID 24822304) is 6-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]pyridine-3-carboxylic acid is O=C(O)c1ccc(Oc2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)nc1.
What is the InChIKey of 6-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]pyridine-3-carboxylic acid?
The InChIKey is NJVIQYGVTISQPV-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H21ClN2O4/c23-18-3-1-2-16(12-18)20(26)14-24-11-10-15-4-7-19(8-5-15)29-21-9-6-17(13-25-21)22(27)28/h1-9,12-13,20,24,26H,10-11,14H2,(H,27,28)/t20-/m0/s1.
What are the key properties of 6-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]pyridine-3-carboxylic acid?
6-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]pyridine-3-carboxylic acid has a molecular weight of 412.87 g/mol, XLogP of 4.09, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]pyridine-3-carboxylic acid is sourced from PubChem (CID 24822304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).