1-[2-[[5-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-2-pyridinyl]oxy]ethoxy]-3-methylbutan-2-one

C19H23NO3 — CID 171081982

IUPAC1-[2-[[5-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-2-pyridinyl]oxy]ethoxy]-3-methylbutan-2-one
SMILESCC(C)C(=O)COCCOc1ccc(C2=CC3CC3C=C2)cn1
InChIInChI=1S/C19H23NO3/c1-13(2)18(21)12-22-7-8-23-19-6-5-16(11-20-19)14-3-4-15-10-17(15)9-14/h3-6,9,11,13,15,17H,7-8,10,12H2,1-2H3
InChIKeyVDSWZLFSGQXLFF-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.29
Rot. Bonds8

About 1-[2-[[5-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-2-pyridinyl]oxy]ethoxy]-3-methylbutan-2-one

1-[2-[[5-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-2-pyridinyl]oxy]ethoxy]-3-methylbutan-2-one (PubChem CID 171081982) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 1-[2-[[5-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-2-pyridinyl]oxy]ethoxy]-3-methylbutan-2-one.

Molecular Properties

Compound Name1-[2-[[5-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-2-pyridinyl]oxy]ethoxy]-3-methylbutan-2-one
PubChem CID171081982
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name1-[2-[[5-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-2-pyridinyl]oxy]ethoxy]-3-methylbutan-2-one
SMILESCC(C)C(=O)COCCOc1ccc(C2=CC3CC3C=C2)cn1
InChIInChI=1S/C19H23NO3/c1-13(2)18(21)12-22-7-8-23-19-6-5-16(11-20-19)14-3-4-15-10-17(15)9-14/h3-6,9,11,13,15,17H,7-8,10,12H2,1-2H3
InChIKeyVDSWZLFSGQXLFF-UHFFFAOYSA-N
XLogP3.29
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-2-pyridinyl]oxy]ethoxy]-3-methylbutan-2-one?
The IUPAC name of 1-[2-[[5-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-2-pyridinyl]oxy]ethoxy]-3-methylbutan-2-one (CID 171081982) is 1-[2-[[5-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-2-pyridinyl]oxy]ethoxy]-3-methylbutan-2-one.
What is the SMILES notation for 1-[2-[[5-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-2-pyridinyl]oxy]ethoxy]-3-methylbutan-2-one?
The canonical SMILES for 1-[2-[[5-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-2-pyridinyl]oxy]ethoxy]-3-methylbutan-2-one is CC(C)C(=O)COCCOc1ccc(C2=CC3CC3C=C2)cn1.
What is the InChIKey of 1-[2-[[5-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-2-pyridinyl]oxy]ethoxy]-3-methylbutan-2-one?
The InChIKey is VDSWZLFSGQXLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c1-13(2)18(21)12-22-7-8-23-19-6-5-16(11-20-19)14-3-4-15-10-17(15)9-14/h3-6,9,11,13,15,17H,7-8,10,12H2,1-2H3.
What are the key properties of 1-[2-[[5-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-2-pyridinyl]oxy]ethoxy]-3-methylbutan-2-one?
1-[2-[[5-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-2-pyridinyl]oxy]ethoxy]-3-methylbutan-2-one has a molecular weight of 313.40 g/mol, XLogP of 3.29, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-2-pyridinyl]oxy]ethoxy]-3-methylbutan-2-one is sourced from PubChem (CID 171081982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).