butane;ethane;3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]butan-2-one

C24H37NO3 — CID 171081807

IUPACbutane;ethane;3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]butan-2-one
SMILESCC.CC(C)C(=O)COCCOc1ccc(-c2cccnc2)cc1.CCCC
InChIInChI=1S/C18H21NO3.C4H10.C2H6/c1-14(2)18(20)13-21-10-11-22-17-7-5-15(6-8-17)16-4-3-9-19-12-16;1-3-4-2;1-2/h3-9,12,14H,10-11,13H2,1-2H3;3-4H2,1-2H3;1-2H3
InChIKeyCPUVNDLJXXVNQH-UHFFFAOYSA-N
MW387.56 g/mol
LogP6.20
Rot. Bonds9

About butane;ethane;3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]butan-2-one

butane;ethane;3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]butan-2-one (PubChem CID 171081807) has the molecular formula C24H37NO3 and a molecular weight of 387.56 g/mol. Its IUPAC name is butane;ethane;3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]butan-2-one.

Molecular Properties

Compound Namebutane;ethane;3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]butan-2-one
PubChem CID171081807
Molecular FormulaC24H37NO3
Molecular Weight387.56 g/mol
Exact Mass387.28
IUPAC Namebutane;ethane;3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]butan-2-one
SMILESCC.CC(C)C(=O)COCCOc1ccc(-c2cccnc2)cc1.CCCC
InChIInChI=1S/C18H21NO3.C4H10.C2H6/c1-14(2)18(20)13-21-10-11-22-17-7-5-15(6-8-17)16-4-3-9-19-12-16;1-3-4-2;1-2/h3-9,12,14H,10-11,13H2,1-2H3;3-4H2,1-2H3;1-2H3
InChIKeyCPUVNDLJXXVNQH-UHFFFAOYSA-N
XLogP6.20
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.56
LogP ≤ 56.20
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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Related Compounds

1-[2-(4-pyridin-3-ylphenoxy)ethoxy]-3-sulfanylbutan-2-one
CID 135175624
bis(3-methyl-1-[2-[(5-phenyl-2-pyridinyl)oxy]ethoxy]butan-2-one);bis(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 158233833
3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]but-3-en-2-one
CID 139356628
3-(4-octoxyphenyl)pyridine
CID 90176946
3-methyl-1-[4-(2-pyridin-3-yl-1,3-oxazol-5-yl)phenoxy]butan-2-one
CID 163000587
N'-(4-pentoxybenzoyl)-4-pyridin-3-ylbenzohydrazide
CID 58858349
3-methyl-1-[2-[2-[2-[2-[4-(methylamino)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]butan-2-one
CID 134493052
3-(4-propan-2-yloxyphenyl)pyridine
CID 91807940
5-(4-methoxyphenyl)-2-pyridin-3-ylpyridine
CID 59027680
3-methyl-1-[2-[4-(5-methyl-5-propan-2-ylazepin-2-yl)phenoxy]ethoxy]butan-2-one
CID 155154768
3-(disulfanyl)-1-[2-(4-pyridin-2-ylphenoxy)ethoxy]butan-2-one
CID 155215134
3-methyl-1-[2-[4-[5-(2-methylpropanoyl)-2-pyridinyl]piperazin-1-yl]ethoxy]butan-2-one;3-methyl-1-[2-(4-phenylphenoxy)ethoxy]butan-2-one;3-methyl-1-(2-propan-2-yloxyspiro[3.3]heptan-6-yl)oxybutan-2-one;3-methyl-1-[2-(4-propan-2-ylpiperazin-1-yl)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 158041804

Frequently Asked Questions

What is the IUPAC name of butane;ethane;3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]butan-2-one?
The IUPAC name of butane;ethane;3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]butan-2-one (CID 171081807) is butane;ethane;3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]butan-2-one.
What is the SMILES notation for butane;ethane;3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]butan-2-one?
The canonical SMILES for butane;ethane;3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]butan-2-one is CC.CC(C)C(=O)COCCOc1ccc(-c2cccnc2)cc1.CCCC.
What is the InChIKey of butane;ethane;3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]butan-2-one?
The InChIKey is CPUVNDLJXXVNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3.C4H10.C2H6/c1-14(2)18(20)13-21-10-11-22-17-7-5-15(6-8-17)16-4-3-9-19-12-16;1-3-4-2;1-2/h3-9,12,14H,10-11,13H2,1-2H3;3-4H2,1-2H3;1-2H3.
What are the key properties of butane;ethane;3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]butan-2-one?
butane;ethane;3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]butan-2-one has a molecular weight of 387.56 g/mol, XLogP of 6.20, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethane;3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]butan-2-one is sourced from PubChem (CID 171081807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).