[4-hydroxy-1-methoxy-4-[2-methoxy-4-(2-methylpropyl)phenoxy]-1-oxobutan-2-yl] pyridine-3-carboxylate

C22H27NO7 — CID 123853703

IUPAC[4-hydroxy-1-methoxy-4-[2-methoxy-4-(2-methylpropyl)phenoxy]-1-oxobutan-2-yl] pyridine-3-carboxylate
SMILESCOC(=O)C(CC(O)Oc1ccc(CC(C)C)cc1OC)OC(=O)c1cccnc1
InChIInChI=1S/C22H27NO7/c1-14(2)10-15-7-8-17(18(11-15)27-3)29-20(24)12-19(22(26)28-4)30-21(25)16-6-5-9-23-13-16/h5-9,11,13-14,19-20,24H,10,12H2,1-4H3
InChIKeyPFLAVVQXEHZKGY-UHFFFAOYSA-N
MW417.46 g/mol
LogP2.77
Rot. Bonds10

About [4-hydroxy-1-methoxy-4-[2-methoxy-4-(2-methylpropyl)phenoxy]-1-oxobutan-2-yl] pyridine-3-carboxylate

[4-hydroxy-1-methoxy-4-[2-methoxy-4-(2-methylpropyl)phenoxy]-1-oxobutan-2-yl] pyridine-3-carboxylate (PubChem CID 123853703) has the molecular formula C22H27NO7 and a molecular weight of 417.46 g/mol. Its IUPAC name is [4-hydroxy-1-methoxy-4-[2-methoxy-4-(2-methylpropyl)phenoxy]-1-oxobutan-2-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[4-hydroxy-1-methoxy-4-[2-methoxy-4-(2-methylpropyl)phenoxy]-1-oxobutan-2-yl] pyridine-3-carboxylate
PubChem CID123853703
Molecular FormulaC22H27NO7
Molecular Weight417.46 g/mol
Exact Mass417.18
IUPAC Name[4-hydroxy-1-methoxy-4-[2-methoxy-4-(2-methylpropyl)phenoxy]-1-oxobutan-2-yl] pyridine-3-carboxylate
SMILESCOC(=O)C(CC(O)Oc1ccc(CC(C)C)cc1OC)OC(=O)c1cccnc1
InChIInChI=1S/C22H27NO7/c1-14(2)10-15-7-8-17(18(11-15)27-3)29-20(24)12-19(22(26)28-4)30-21(25)16-6-5-9-23-13-16/h5-9,11,13-14,19-20,24H,10,12H2,1-4H3
InChIKeyPFLAVVQXEHZKGY-UHFFFAOYSA-N
XLogP2.77
TPSA104.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-1-methoxy-4-[2-methoxy-4-(2-methylpropyl)phenoxy]-1-oxobutan-2-yl] pyridine-3-carboxylate?
The IUPAC name of [4-hydroxy-1-methoxy-4-[2-methoxy-4-(2-methylpropyl)phenoxy]-1-oxobutan-2-yl] pyridine-3-carboxylate (CID 123853703) is [4-hydroxy-1-methoxy-4-[2-methoxy-4-(2-methylpropyl)phenoxy]-1-oxobutan-2-yl] pyridine-3-carboxylate.
What is the SMILES notation for [4-hydroxy-1-methoxy-4-[2-methoxy-4-(2-methylpropyl)phenoxy]-1-oxobutan-2-yl] pyridine-3-carboxylate?
The canonical SMILES for [4-hydroxy-1-methoxy-4-[2-methoxy-4-(2-methylpropyl)phenoxy]-1-oxobutan-2-yl] pyridine-3-carboxylate is COC(=O)C(CC(O)Oc1ccc(CC(C)C)cc1OC)OC(=O)c1cccnc1.
What is the InChIKey of [4-hydroxy-1-methoxy-4-[2-methoxy-4-(2-methylpropyl)phenoxy]-1-oxobutan-2-yl] pyridine-3-carboxylate?
The InChIKey is PFLAVVQXEHZKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO7/c1-14(2)10-15-7-8-17(18(11-15)27-3)29-20(24)12-19(22(26)28-4)30-21(25)16-6-5-9-23-13-16/h5-9,11,13-14,19-20,24H,10,12H2,1-4H3.
What are the key properties of [4-hydroxy-1-methoxy-4-[2-methoxy-4-(2-methylpropyl)phenoxy]-1-oxobutan-2-yl] pyridine-3-carboxylate?
[4-hydroxy-1-methoxy-4-[2-methoxy-4-(2-methylpropyl)phenoxy]-1-oxobutan-2-yl] pyridine-3-carboxylate has a molecular weight of 417.46 g/mol, XLogP of 2.77, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-1-methoxy-4-[2-methoxy-4-(2-methylpropyl)phenoxy]-1-oxobutan-2-yl] pyridine-3-carboxylate is sourced from PubChem (CID 123853703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).