3-[[(3R,4R)-4-hydroxy-6-(pyridin-2-ylmethoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]benzoic acid

C23H21NO5 — CID 67591909

IUPAC3-[[(3R,4R)-4-hydroxy-6-(pyridin-2-ylmethoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(C[C@@H]2COc3ccc(OCc4ccccn4)cc3[C@@H]2O)c1
InChIInChI=1S/C23H21NO5/c25-22-17(11-15-4-3-5-16(10-15)23(26)27)13-29-21-8-7-19(12-20(21)22)28-14-18-6-1-2-9-24-18/h1-10,12,17,22,25H,11,13-14H2,(H,26,27)/t17-,22-/m1/s1
InChIKeyCFKRKAGFVOMLKL-VGOFRKELSA-N
MW391.42 g/mol
LogP3.64
Rot. Bonds6

About 3-[[(3R,4R)-4-hydroxy-6-(pyridin-2-ylmethoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]benzoic acid

3-[[(3R,4R)-4-hydroxy-6-(pyridin-2-ylmethoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]benzoic acid (PubChem CID 67591909) has the molecular formula C23H21NO5 and a molecular weight of 391.42 g/mol. Its IUPAC name is 3-[[(3R,4R)-4-hydroxy-6-(pyridin-2-ylmethoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(3R,4R)-4-hydroxy-6-(pyridin-2-ylmethoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]benzoic acid
PubChem CID67591909
Molecular FormulaC23H21NO5
Molecular Weight391.42 g/mol
Exact Mass391.14
IUPAC Name3-[[(3R,4R)-4-hydroxy-6-(pyridin-2-ylmethoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(C[C@@H]2COc3ccc(OCc4ccccn4)cc3[C@@H]2O)c1
InChIInChI=1S/C23H21NO5/c25-22-17(11-15-4-3-5-16(10-15)23(26)27)13-29-21-8-7-19(12-20(21)22)28-14-18-6-1-2-9-24-18/h1-10,12,17,22,25H,11,13-14H2,(H,26,27)/t17-,22-/m1/s1
InChIKeyCFKRKAGFVOMLKL-VGOFRKELSA-N
XLogP3.64
TPSA88.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3R,4R)-4-hydroxy-6-(pyridin-2-ylmethoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]benzoic acid?
The IUPAC name of 3-[[(3R,4R)-4-hydroxy-6-(pyridin-2-ylmethoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]benzoic acid (CID 67591909) is 3-[[(3R,4R)-4-hydroxy-6-(pyridin-2-ylmethoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[(3R,4R)-4-hydroxy-6-(pyridin-2-ylmethoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[(3R,4R)-4-hydroxy-6-(pyridin-2-ylmethoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]benzoic acid is O=C(O)c1cccc(C[C@@H]2COc3ccc(OCc4ccccn4)cc3[C@@H]2O)c1.
What is the InChIKey of 3-[[(3R,4R)-4-hydroxy-6-(pyridin-2-ylmethoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]benzoic acid?
The InChIKey is CFKRKAGFVOMLKL-VGOFRKELSA-N. The full InChI is InChI=1S/C23H21NO5/c25-22-17(11-15-4-3-5-16(10-15)23(26)27)13-29-21-8-7-19(12-20(21)22)28-14-18-6-1-2-9-24-18/h1-10,12,17,22,25H,11,13-14H2,(H,26,27)/t17-,22-/m1/s1.
What are the key properties of 3-[[(3R,4R)-4-hydroxy-6-(pyridin-2-ylmethoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]benzoic acid?
3-[[(3R,4R)-4-hydroxy-6-(pyridin-2-ylmethoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]benzoic acid has a molecular weight of 391.42 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R,4R)-4-hydroxy-6-(pyridin-2-ylmethoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]benzoic acid is sourced from PubChem (CID 67591909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).