methyl 4-methylbenzoate;1-(4-methylphenyl)-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propane-1,3-dione;1-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]ethanone

C47H56O11 — CID 159447558

IUPACmethyl 4-methylbenzoate;1-(4-methylphenyl)-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propane-1,3-dione;1-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCCOC2CCCCO2)cc1.COC(=O)c1ccc(C)cc1.Cc1ccc(C(=O)CC(=O)c2ccc(OCCOC3CCCCO3)cc2)cc1
InChIInChI=1S/C23H26O5.C15H20O4.C9H10O2/c1-17-5-7-18(8-6-17)21(24)16-22(25)19-9-11-20(12-10-19)26-14-15-28-23-4-2-3-13-27-23;1-12(16)13-5-7-14(8-6-13)17-10-11-19-15-4-2-3-9-18-15;1-7-3-5-8(6-4-7)9(10)11-2/h5-12,23H,2-4,13-16H2,1H3;5-8,15H,2-4,9-11H2,1H3;3-6H,1-2H3
InChIKeyLSYJAXUHPGYWBB-UHFFFAOYSA-N
MW796.95 g/mol
LogP8.97
Rot. Bonds16

About methyl 4-methylbenzoate;1-(4-methylphenyl)-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propane-1,3-dione;1-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]ethanone

methyl 4-methylbenzoate;1-(4-methylphenyl)-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propane-1,3-dione;1-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]ethanone (PubChem CID 159447558) has the molecular formula C47H56O11 and a molecular weight of 796.95 g/mol. Its IUPAC name is methyl 4-methylbenzoate;1-(4-methylphenyl)-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propane-1,3-dione;1-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]ethanone.

Molecular Properties

Compound Namemethyl 4-methylbenzoate;1-(4-methylphenyl)-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propane-1,3-dione;1-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]ethanone
PubChem CID159447558
Molecular FormulaC47H56O11
Molecular Weight796.95 g/mol
Exact Mass796.38
IUPAC Namemethyl 4-methylbenzoate;1-(4-methylphenyl)-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propane-1,3-dione;1-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCCOC2CCCCO2)cc1.COC(=O)c1ccc(C)cc1.Cc1ccc(C(=O)CC(=O)c2ccc(OCCOC3CCCCO3)cc2)cc1
InChIInChI=1S/C23H26O5.C15H20O4.C9H10O2/c1-17-5-7-18(8-6-17)21(24)16-22(25)19-9-11-20(12-10-19)26-14-15-28-23-4-2-3-13-27-23;1-12(16)13-5-7-14(8-6-13)17-10-11-19-15-4-2-3-9-18-15;1-7-3-5-8(6-4-7)9(10)11-2/h5-12,23H,2-4,13-16H2,1H3;5-8,15H,2-4,9-11H2,1H3;3-6H,1-2H3
InChIKeyLSYJAXUHPGYWBB-UHFFFAOYSA-N
XLogP8.97
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500796.95
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 4-methylbenzoate;1-(4-methylphenyl)-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propane-1,3-dione;1-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]ethanone with MolForge

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Related Compounds

methyl 4-[12-(oxan-2-yloxy)dodecoxy]benzoate
CID 67066837
methyl 4-[2-[2-(oxolan-2-yloxy)ethoxy]ethoxy]benzoate
CID 102002140
3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]-3-oxopropanal
CID 137354800
[4-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]phenyl]-phenylmethanone
CID 165391674
2-[2-[2-[2-[4-[4-(4-methylphenyl)cyclohexyl]phenoxy]ethoxy]ethoxy]ethoxy]oxane
CID 143637417
2-(2-phenoxyethoxy)oxane
CID 11736193
methyl 4-(ethylamino)-3-[2-(oxan-2-yloxy)ethoxy]benzoate
CID 126507881
2-[2-(2-phenoxyethoxy)ethoxy]oxane
CID 68537956
ethyl 3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoate
CID 142646523
methyl 4-[(E)-4-[2-(oxan-2-yloxy)ethoxy]but-1-enyl]benzoate
CID 122582493
methyl 4-bromo-2-methyl-3-[2-(oxan-2-yloxy)ethoxy]benzoate
CID 90411719
2-[2-[2-(4-phenylmethoxyphenoxy)ethoxy]ethoxy]oxane
CID 168915283

Frequently Asked Questions

What is the IUPAC name of methyl 4-methylbenzoate;1-(4-methylphenyl)-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propane-1,3-dione;1-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]ethanone?
The IUPAC name of methyl 4-methylbenzoate;1-(4-methylphenyl)-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propane-1,3-dione;1-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]ethanone (CID 159447558) is methyl 4-methylbenzoate;1-(4-methylphenyl)-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propane-1,3-dione;1-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]ethanone.
What is the SMILES notation for methyl 4-methylbenzoate;1-(4-methylphenyl)-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propane-1,3-dione;1-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]ethanone?
The canonical SMILES for methyl 4-methylbenzoate;1-(4-methylphenyl)-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propane-1,3-dione;1-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]ethanone is CC(=O)c1ccc(OCCOC2CCCCO2)cc1.COC(=O)c1ccc(C)cc1.Cc1ccc(C(=O)CC(=O)c2ccc(OCCOC3CCCCO3)cc2)cc1.
What is the InChIKey of methyl 4-methylbenzoate;1-(4-methylphenyl)-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propane-1,3-dione;1-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]ethanone?
The InChIKey is LSYJAXUHPGYWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O5.C15H20O4.C9H10O2/c1-17-5-7-18(8-6-17)21(24)16-22(25)19-9-11-20(12-10-19)26-14-15-28-23-4-2-3-13-27-23;1-12(16)13-5-7-14(8-6-13)17-10-11-19-15-4-2-3-9-18-15;1-7-3-5-8(6-4-7)9(10)11-2/h5-12,23H,2-4,13-16H2,1H3;5-8,15H,2-4,9-11H2,1H3;3-6H,1-2H3.
What are the key properties of methyl 4-methylbenzoate;1-(4-methylphenyl)-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propane-1,3-dione;1-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]ethanone?
methyl 4-methylbenzoate;1-(4-methylphenyl)-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propane-1,3-dione;1-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]ethanone has a molecular weight of 796.95 g/mol, XLogP of 8.97, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylbenzoate;1-(4-methylphenyl)-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propane-1,3-dione;1-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]ethanone is sourced from PubChem (CID 159447558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).