6-[[3-(3-chlorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyridine-3-carboxylic acid

C23H21ClN2O6 — CID 54585589

IUPAC6-[[3-(3-chlorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyridine-3-carboxylic acid
SMILESCOC[C@H](C)Oc1cc(Oc2cccc(Cl)c2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
InChIInChI=1S/C23H21ClN2O6/c1-14(13-30-2)31-19-8-16(9-20(11-19)32-18-5-3-4-17(24)10-18)22(27)26-21-7-6-15(12-25-21)23(28)29/h3-12,14H,13H2,1-2H3,(H,28,29)(H,25,26,27)/t14-/m0/s1
InChIKeyCFDAWJAORVZEEH-AWEZNQCLSA-N
MW456.88 g/mol
LogP4.89
Rot. Bonds9

About 6-[[3-(3-chlorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyridine-3-carboxylic acid

6-[[3-(3-chlorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyridine-3-carboxylic acid (PubChem CID 54585589) has the molecular formula C23H21ClN2O6 and a molecular weight of 456.88 g/mol. Its IUPAC name is 6-[[3-(3-chlorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[3-(3-chlorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyridine-3-carboxylic acid
PubChem CID54585589
Molecular FormulaC23H21ClN2O6
Molecular Weight456.88 g/mol
Exact Mass456.11
IUPAC Name6-[[3-(3-chlorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyridine-3-carboxylic acid
SMILESCOC[C@H](C)Oc1cc(Oc2cccc(Cl)c2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
InChIInChI=1S/C23H21ClN2O6/c1-14(13-30-2)31-19-8-16(9-20(11-19)32-18-5-3-4-17(24)10-18)22(27)26-21-7-6-15(12-25-21)23(28)29/h3-12,14H,13H2,1-2H3,(H,28,29)(H,25,26,27)/t14-/m0/s1
InChIKeyCFDAWJAORVZEEH-AWEZNQCLSA-N
XLogP4.89
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.88
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-(3-chlorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[3-(3-chlorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyridine-3-carboxylic acid (CID 54585589) is 6-[[3-(3-chlorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[3-(3-chlorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[3-(3-chlorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyridine-3-carboxylic acid is COC[C@H](C)Oc1cc(Oc2cccc(Cl)c2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1.
What is the InChIKey of 6-[[3-(3-chlorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyridine-3-carboxylic acid?
The InChIKey is CFDAWJAORVZEEH-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H21ClN2O6/c1-14(13-30-2)31-19-8-16(9-20(11-19)32-18-5-3-4-17(24)10-18)22(27)26-21-7-6-15(12-25-21)23(28)29/h3-12,14H,13H2,1-2H3,(H,28,29)(H,25,26,27)/t14-/m0/s1.
What are the key properties of 6-[[3-(3-chlorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyridine-3-carboxylic acid?
6-[[3-(3-chlorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyridine-3-carboxylic acid has a molecular weight of 456.88 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(3-chlorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 54585589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).