[(2R)-4-[[5-(3-formyl-2-methylphenyl)-3,6-dimethyl-2-pyridinyl]oxy]butan-2-yl] acetate

C21H25NO4 — CID 59544595

IUPAC[(2R)-4-[[5-(3-formyl-2-methylphenyl)-3,6-dimethyl-2-pyridinyl]oxy]butan-2-yl] acetate
SMILESCC(=O)O[C@H](C)CCOc1nc(C)c(-c2cccc(C=O)c2C)cc1C
InChIInChI=1S/C21H25NO4/c1-13-11-20(19-8-6-7-18(12-23)15(19)3)16(4)22-21(13)25-10-9-14(2)26-17(5)24/h6-8,11-12,14H,9-10H2,1-5H3/t14-/m1/s1
InChIKeyUGIBEVLJDXWMSL-CQSZACIVSA-N
MW355.43 g/mol
LogP4.21
Rot. Bonds7

About [(2R)-4-[[5-(3-formyl-2-methylphenyl)-3,6-dimethyl-2-pyridinyl]oxy]butan-2-yl] acetate

[(2R)-4-[[5-(3-formyl-2-methylphenyl)-3,6-dimethyl-2-pyridinyl]oxy]butan-2-yl] acetate (PubChem CID 59544595) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is [(2R)-4-[[5-(3-formyl-2-methylphenyl)-3,6-dimethyl-2-pyridinyl]oxy]butan-2-yl] acetate.

Molecular Properties

Compound Name[(2R)-4-[[5-(3-formyl-2-methylphenyl)-3,6-dimethyl-2-pyridinyl]oxy]butan-2-yl] acetate
PubChem CID59544595
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name[(2R)-4-[[5-(3-formyl-2-methylphenyl)-3,6-dimethyl-2-pyridinyl]oxy]butan-2-yl] acetate
SMILESCC(=O)O[C@H](C)CCOc1nc(C)c(-c2cccc(C=O)c2C)cc1C
InChIInChI=1S/C21H25NO4/c1-13-11-20(19-8-6-7-18(12-23)15(19)3)16(4)22-21(13)25-10-9-14(2)26-17(5)24/h6-8,11-12,14H,9-10H2,1-5H3/t14-/m1/s1
InChIKeyUGIBEVLJDXWMSL-CQSZACIVSA-N
XLogP4.21
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[[5-(3-formyl-2-methylphenyl)-3,6-dimethyl-2-pyridinyl]oxy]butan-2-yl] acetate?
The IUPAC name of [(2R)-4-[[5-(3-formyl-2-methylphenyl)-3,6-dimethyl-2-pyridinyl]oxy]butan-2-yl] acetate (CID 59544595) is [(2R)-4-[[5-(3-formyl-2-methylphenyl)-3,6-dimethyl-2-pyridinyl]oxy]butan-2-yl] acetate.
What is the SMILES notation for [(2R)-4-[[5-(3-formyl-2-methylphenyl)-3,6-dimethyl-2-pyridinyl]oxy]butan-2-yl] acetate?
The canonical SMILES for [(2R)-4-[[5-(3-formyl-2-methylphenyl)-3,6-dimethyl-2-pyridinyl]oxy]butan-2-yl] acetate is CC(=O)O[C@H](C)CCOc1nc(C)c(-c2cccc(C=O)c2C)cc1C.
What is the InChIKey of [(2R)-4-[[5-(3-formyl-2-methylphenyl)-3,6-dimethyl-2-pyridinyl]oxy]butan-2-yl] acetate?
The InChIKey is UGIBEVLJDXWMSL-CQSZACIVSA-N. The full InChI is InChI=1S/C21H25NO4/c1-13-11-20(19-8-6-7-18(12-23)15(19)3)16(4)22-21(13)25-10-9-14(2)26-17(5)24/h6-8,11-12,14H,9-10H2,1-5H3/t14-/m1/s1.
What are the key properties of [(2R)-4-[[5-(3-formyl-2-methylphenyl)-3,6-dimethyl-2-pyridinyl]oxy]butan-2-yl] acetate?
[(2R)-4-[[5-(3-formyl-2-methylphenyl)-3,6-dimethyl-2-pyridinyl]oxy]butan-2-yl] acetate has a molecular weight of 355.43 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[[5-(3-formyl-2-methylphenyl)-3,6-dimethyl-2-pyridinyl]oxy]butan-2-yl] acetate is sourced from PubChem (CID 59544595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).