[(1R)-1-[3-(2-hydroxyethoxy)phenyl]-6-methyl-5-methylidene-4-oxoheptyl] pyridine-3-carboxylate

C23H27NO5 — CID 23919134

IUPAC[(1R)-1-[3-(2-hydroxyethoxy)phenyl]-6-methyl-5-methylidene-4-oxoheptyl] pyridine-3-carboxylate
SMILESC=C(C(=O)CC[C@@H](OC(=O)c1cccnc1)c1cccc(OCCO)c1)C(C)C
InChIInChI=1S/C23H27NO5/c1-16(2)17(3)21(26)9-10-22(29-23(27)19-7-5-11-24-15-19)18-6-4-8-20(14-18)28-13-12-25/h4-8,11,14-16,22,25H,3,9-10,12-13H2,1-2H3/t22-/m1/s1
InChIKeyFWMGOGVGDNQMGU-JOCHJYFZSA-N
MW397.47 g/mol
LogP3.91
Rot. Bonds11

About [(1R)-1-[3-(2-hydroxyethoxy)phenyl]-6-methyl-5-methylidene-4-oxoheptyl] pyridine-3-carboxylate

[(1R)-1-[3-(2-hydroxyethoxy)phenyl]-6-methyl-5-methylidene-4-oxoheptyl] pyridine-3-carboxylate (PubChem CID 23919134) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is [(1R)-1-[3-(2-hydroxyethoxy)phenyl]-6-methyl-5-methylidene-4-oxoheptyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[(1R)-1-[3-(2-hydroxyethoxy)phenyl]-6-methyl-5-methylidene-4-oxoheptyl] pyridine-3-carboxylate
PubChem CID23919134
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name[(1R)-1-[3-(2-hydroxyethoxy)phenyl]-6-methyl-5-methylidene-4-oxoheptyl] pyridine-3-carboxylate
SMILESC=C(C(=O)CC[C@@H](OC(=O)c1cccnc1)c1cccc(OCCO)c1)C(C)C
InChIInChI=1S/C23H27NO5/c1-16(2)17(3)21(26)9-10-22(29-23(27)19-7-5-11-24-15-19)18-6-4-8-20(14-18)28-13-12-25/h4-8,11,14-16,22,25H,3,9-10,12-13H2,1-2H3/t22-/m1/s1
InChIKeyFWMGOGVGDNQMGU-JOCHJYFZSA-N
XLogP3.91
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[3-(2-hydroxyethoxy)phenyl]-6-methyl-5-methylidene-4-oxoheptyl] pyridine-3-carboxylate?
The IUPAC name of [(1R)-1-[3-(2-hydroxyethoxy)phenyl]-6-methyl-5-methylidene-4-oxoheptyl] pyridine-3-carboxylate (CID 23919134) is [(1R)-1-[3-(2-hydroxyethoxy)phenyl]-6-methyl-5-methylidene-4-oxoheptyl] pyridine-3-carboxylate.
What is the SMILES notation for [(1R)-1-[3-(2-hydroxyethoxy)phenyl]-6-methyl-5-methylidene-4-oxoheptyl] pyridine-3-carboxylate?
The canonical SMILES for [(1R)-1-[3-(2-hydroxyethoxy)phenyl]-6-methyl-5-methylidene-4-oxoheptyl] pyridine-3-carboxylate is C=C(C(=O)CC[C@@H](OC(=O)c1cccnc1)c1cccc(OCCO)c1)C(C)C.
What is the InChIKey of [(1R)-1-[3-(2-hydroxyethoxy)phenyl]-6-methyl-5-methylidene-4-oxoheptyl] pyridine-3-carboxylate?
The InChIKey is FWMGOGVGDNQMGU-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H27NO5/c1-16(2)17(3)21(26)9-10-22(29-23(27)19-7-5-11-24-15-19)18-6-4-8-20(14-18)28-13-12-25/h4-8,11,14-16,22,25H,3,9-10,12-13H2,1-2H3/t22-/m1/s1.
What are the key properties of [(1R)-1-[3-(2-hydroxyethoxy)phenyl]-6-methyl-5-methylidene-4-oxoheptyl] pyridine-3-carboxylate?
[(1R)-1-[3-(2-hydroxyethoxy)phenyl]-6-methyl-5-methylidene-4-oxoheptyl] pyridine-3-carboxylate has a molecular weight of 397.47 g/mol, XLogP of 3.91, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[3-(2-hydroxyethoxy)phenyl]-6-methyl-5-methylidene-4-oxoheptyl] pyridine-3-carboxylate is sourced from PubChem (CID 23919134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).