3-methyl-1-[2-[(6-phenyl-3-pyridinyl)oxy]ethoxy]butan-2-one;bis(3-methyl-1-[2-(4-pyridin-2-ylphenoxy)ethoxy]butan-2-one);bis(3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]butan-2-one);3-methyl-1-[2-(4-pyridin-4-ylphenoxy)ethoxy]butan-2-one

C108H126N6O18 — CID 158077753

IUPAC3-methyl-1-[2-[(6-phenyl-3-pyridinyl)oxy]ethoxy]butan-2-one;bis(3-methyl-1-[2-(4-pyridin-2-ylphenoxy)ethoxy]butan-2-one);bis(3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]butan-2-one);3-methyl-1-[2-(4-pyridin-4-ylphenoxy)ethoxy]butan-2-one
SMILESCC(C)C(=O)COCCOc1ccc(-c2ccccc2)nc1.CC(C)C(=O)COCCOc1ccc(-c2ccccn2)cc1.CC(C)C(=O)COCCOc1ccc(-c2ccccn2)cc1.CC(C)C(=O)COCCOc1ccc(-c2cccnc2)cc1.CC(C)C(=O)COCCOc1ccc(-c2cccnc2)cc1.CC(C)C(=O)COCCOc1ccc(-c2ccncc2)cc1
InChIInChI=1S/6C18H21NO3/c1-14(2)18(20)13-21-11-12-22-17-5-3-15(4-6-17)16-7-9-19-10-8-16;2*1-14(2)18(20)13-21-10-11-22-17-7-5-15(6-8-17)16-4-3-9-19-12-16;2*1-14(2)18(20)13-21-11-12-22-16-8-6-15(7-9-16)17-5-3-4-10-19-17;1-14(2)18(20)13-21-10-11-22-16-8-9-17(19-12-16)15-6-4-3-5-7-15/h3-10,14H,11-13H2,1-2H3;2*3-9,12,14H,10-11,13H2,1-2H3;2*3-10,14H,11-13H2,1-2H3;3-9,12,14H,10-11,13H2,1-2H3
InChIKeyFMORARDONXQUKI-UHFFFAOYSA-N
MW1796.22 g/mol
LogP20.21
Rot. Bonds48

About 3-methyl-1-[2-[(6-phenyl-3-pyridinyl)oxy]ethoxy]butan-2-one;bis(3-methyl-1-[2-(4-pyridin-2-ylphenoxy)ethoxy]butan-2-one);bis(3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]butan-2-one);3-methyl-1-[2-(4-pyridin-4-ylphenoxy)ethoxy]butan-2-one

3-methyl-1-[2-[(6-phenyl-3-pyridinyl)oxy]ethoxy]butan-2-one;bis(3-methyl-1-[2-(4-pyridin-2-ylphenoxy)ethoxy]butan-2-one);bis(3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]butan-2-one);3-methyl-1-[2-(4-pyridin-4-ylphenoxy)ethoxy]butan-2-one (PubChem CID 158077753) has the molecular formula C108H126N6O18 and a molecular weight of 1796.22 g/mol. Its IUPAC name is 3-methyl-1-[2-[(6-phenyl-3-pyridinyl)oxy]ethoxy]butan-2-one;bis(3-methyl-1-[2-(4-pyridin-2-ylphenoxy)ethoxy]butan-2-one);bis(3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]butan-2-one);3-methyl-1-[2-(4-pyridin-4-ylphenoxy)ethoxy]butan-2-one.

Molecular Properties

Compound Name3-methyl-1-[2-[(6-phenyl-3-pyridinyl)oxy]ethoxy]butan-2-one;bis(3-methyl-1-[2-(4-pyridin-2-ylphenoxy)ethoxy]butan-2-one);bis(3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]butan-2-one);3-methyl-1-[2-(4-pyridin-4-ylphenoxy)ethoxy]butan-2-one
PubChem CID158077753
Molecular FormulaC108H126N6O18
Molecular Weight1796.22 g/mol
Exact Mass1794.91
IUPAC Name3-methyl-1-[2-[(6-phenyl-3-pyridinyl)oxy]ethoxy]butan-2-one;bis(3-methyl-1-[2-(4-pyridin-2-ylphenoxy)ethoxy]butan-2-one);bis(3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]butan-2-one);3-methyl-1-[2-(4-pyridin-4-ylphenoxy)ethoxy]butan-2-one
SMILESCC(C)C(=O)COCCOc1ccc(-c2ccccc2)nc1.CC(C)C(=O)COCCOc1ccc(-c2ccccn2)cc1.CC(C)C(=O)COCCOc1ccc(-c2ccccn2)cc1.CC(C)C(=O)COCCOc1ccc(-c2cccnc2)cc1.CC(C)C(=O)COCCOc1ccc(-c2cccnc2)cc1.CC(C)C(=O)COCCOc1ccc(-c2ccncc2)cc1
InChIInChI=1S/6C18H21NO3/c1-14(2)18(20)13-21-11-12-22-17-5-3-15(4-6-17)16-7-9-19-10-8-16;2*1-14(2)18(20)13-21-10-11-22-17-7-5-15(6-8-17)16-4-3-9-19-12-16;2*1-14(2)18(20)13-21-11-12-22-16-8-6-15(7-9-16)17-5-3-4-10-19-17;1-14(2)18(20)13-21-10-11-22-16-8-9-17(19-12-16)15-6-4-3-5-7-15/h3-10,14H,11-13H2,1-2H3;2*3-9,12,14H,10-11,13H2,1-2H3;2*3-10,14H,11-13H2,1-2H3;3-9,12,14H,10-11,13H2,1-2H3
InChIKeyFMORARDONXQUKI-UHFFFAOYSA-N
XLogP20.21
TPSA290.52 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds48
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001796.22
LogP ≤ 520.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 3-methyl-1-[2-[(6-phenyl-3-pyridinyl)oxy]ethoxy]butan-2-one;bis(3-methyl-1-[2-(4-pyridin-2-ylphenoxy)ethoxy]butan-2-one);bis(3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]butan-2-one);3-methyl-1-[2-(4-pyridin-4-ylphenoxy)ethoxy]butan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-[(6-phenyl-3-pyridinyl)oxy]ethoxy]butan-2-one;bis(3-methyl-1-[2-(4-pyridin-2-ylphenoxy)ethoxy]butan-2-one);bis(3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]butan-2-one);3-methyl-1-[2-(4-pyridin-4-ylphenoxy)ethoxy]butan-2-one?
The IUPAC name of 3-methyl-1-[2-[(6-phenyl-3-pyridinyl)oxy]ethoxy]butan-2-one;bis(3-methyl-1-[2-(4-pyridin-2-ylphenoxy)ethoxy]butan-2-one);bis(3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]butan-2-one);3-methyl-1-[2-(4-pyridin-4-ylphenoxy)ethoxy]butan-2-one (CID 158077753) is 3-methyl-1-[2-[(6-phenyl-3-pyridinyl)oxy]ethoxy]butan-2-one;bis(3-methyl-1-[2-(4-pyridin-2-ylphenoxy)ethoxy]butan-2-one);bis(3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]butan-2-one);3-methyl-1-[2-(4-pyridin-4-ylphenoxy)ethoxy]butan-2-one.
What is the SMILES notation for 3-methyl-1-[2-[(6-phenyl-3-pyridinyl)oxy]ethoxy]butan-2-one;bis(3-methyl-1-[2-(4-pyridin-2-ylphenoxy)ethoxy]butan-2-one);bis(3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]butan-2-one);3-methyl-1-[2-(4-pyridin-4-ylphenoxy)ethoxy]butan-2-one?
The canonical SMILES for 3-methyl-1-[2-[(6-phenyl-3-pyridinyl)oxy]ethoxy]butan-2-one;bis(3-methyl-1-[2-(4-pyridin-2-ylphenoxy)ethoxy]butan-2-one);bis(3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]butan-2-one);3-methyl-1-[2-(4-pyridin-4-ylphenoxy)ethoxy]butan-2-one is CC(C)C(=O)COCCOc1ccc(-c2ccccc2)nc1.CC(C)C(=O)COCCOc1ccc(-c2ccccn2)cc1.CC(C)C(=O)COCCOc1ccc(-c2ccccn2)cc1.CC(C)C(=O)COCCOc1ccc(-c2cccnc2)cc1.CC(C)C(=O)COCCOc1ccc(-c2cccnc2)cc1.CC(C)C(=O)COCCOc1ccc(-c2ccncc2)cc1.
What is the InChIKey of 3-methyl-1-[2-[(6-phenyl-3-pyridinyl)oxy]ethoxy]butan-2-one;bis(3-methyl-1-[2-(4-pyridin-2-ylphenoxy)ethoxy]butan-2-one);bis(3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]butan-2-one);3-methyl-1-[2-(4-pyridin-4-ylphenoxy)ethoxy]butan-2-one?
The InChIKey is FMORARDONXQUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/6C18H21NO3/c1-14(2)18(20)13-21-11-12-22-17-5-3-15(4-6-17)16-7-9-19-10-8-16;2*1-14(2)18(20)13-21-10-11-22-17-7-5-15(6-8-17)16-4-3-9-19-12-16;2*1-14(2)18(20)13-21-11-12-22-16-8-6-15(7-9-16)17-5-3-4-10-19-17;1-14(2)18(20)13-21-10-11-22-16-8-9-17(19-12-16)15-6-4-3-5-7-15/h3-10,14H,11-13H2,1-2H3;2*3-9,12,14H,10-11,13H2,1-2H3;2*3-10,14H,11-13H2,1-2H3;3-9,12,14H,10-11,13H2,1-2H3.
What are the key properties of 3-methyl-1-[2-[(6-phenyl-3-pyridinyl)oxy]ethoxy]butan-2-one;bis(3-methyl-1-[2-(4-pyridin-2-ylphenoxy)ethoxy]butan-2-one);bis(3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]butan-2-one);3-methyl-1-[2-(4-pyridin-4-ylphenoxy)ethoxy]butan-2-one?
3-methyl-1-[2-[(6-phenyl-3-pyridinyl)oxy]ethoxy]butan-2-one;bis(3-methyl-1-[2-(4-pyridin-2-ylphenoxy)ethoxy]butan-2-one);bis(3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]butan-2-one);3-methyl-1-[2-(4-pyridin-4-ylphenoxy)ethoxy]butan-2-one has a molecular weight of 1796.22 g/mol, XLogP of 20.21, 48 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-[(6-phenyl-3-pyridinyl)oxy]ethoxy]butan-2-one;bis(3-methyl-1-[2-(4-pyridin-2-ylphenoxy)ethoxy]butan-2-one);bis(3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]butan-2-one);3-methyl-1-[2-(4-pyridin-4-ylphenoxy)ethoxy]butan-2-one is sourced from PubChem (CID 158077753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).