2-(2-benzylideneheptoxy)-1-(4-methoxyphenyl)ethanone

C23H28O3 — CID 54046508

IUPAC2-(2-benzylideneheptoxy)-1-(4-methoxyphenyl)ethanone
SMILESCCCCCC(=Cc1ccccc1)COCC(=O)c1ccc(OC)cc1
InChIInChI=1S/C23H28O3/c1-3-4-6-11-20(16-19-9-7-5-8-10-19)17-26-18-23(24)21-12-14-22(25-2)15-13-21/h5,7-10,12-16H,3-4,6,11,17-18H2,1-2H3
InChIKeyLPYAOTOYLBMGBR-UHFFFAOYSA-N
MW352.47 g/mol
LogP5.56
Rot. Bonds11

About 2-(2-benzylideneheptoxy)-1-(4-methoxyphenyl)ethanone

2-(2-benzylideneheptoxy)-1-(4-methoxyphenyl)ethanone (PubChem CID 54046508) has the molecular formula C23H28O3 and a molecular weight of 352.47 g/mol. Its IUPAC name is 2-(2-benzylideneheptoxy)-1-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(2-benzylideneheptoxy)-1-(4-methoxyphenyl)ethanone
PubChem CID54046508
Molecular FormulaC23H28O3
Molecular Weight352.47 g/mol
Exact Mass352.20
IUPAC Name2-(2-benzylideneheptoxy)-1-(4-methoxyphenyl)ethanone
SMILESCCCCCC(=Cc1ccccc1)COCC(=O)c1ccc(OC)cc1
InChIInChI=1S/C23H28O3/c1-3-4-6-11-20(16-19-9-7-5-8-10-19)17-26-18-23(24)21-12-14-22(25-2)15-13-21/h5,7-10,12-16H,3-4,6,11,17-18H2,1-2H3
InChIKeyLPYAOTOYLBMGBR-UHFFFAOYSA-N
XLogP5.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.47
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(methoxymethyl)dec-1-enylbenzene
CID 173133002
[(2Z)-2-benzylideneheptyl] acetate
CID 5371723
2-benzylideneheptyl butanoate
CID 3018207
1-(4-methoxyphenyl)nonan-1-one
CID 3628625
1-(4-methoxyphenyl)tetradecan-1-one
CID 4168978
1-[(2E)-2-benzylideneheptyl]-3-(4-methoxyphenyl)-1-propan-2-ylurea
CID 42700321
[(2Z)-2-benzylideneheptyl] 3-methylbutanoate
CID 6435835
2-[(4-methoxyphenyl)methylidene]octanoic acid
CID 67426612
3-[(4-methoxyphenyl)methylidene]octan-2-one
CID 68526901
3-benzylideneoctanoate
CID 20981574
3-butoxy-1-(4-methoxyphenyl)propan-1-one
CID 115002247
1,9-bis(4-methoxyphenyl)nonane-1,9-dione
CID 3499009

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzylideneheptoxy)-1-(4-methoxyphenyl)ethanone?
The IUPAC name of 2-(2-benzylideneheptoxy)-1-(4-methoxyphenyl)ethanone (CID 54046508) is 2-(2-benzylideneheptoxy)-1-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-(2-benzylideneheptoxy)-1-(4-methoxyphenyl)ethanone?
The canonical SMILES for 2-(2-benzylideneheptoxy)-1-(4-methoxyphenyl)ethanone is CCCCCC(=Cc1ccccc1)COCC(=O)c1ccc(OC)cc1.
What is the InChIKey of 2-(2-benzylideneheptoxy)-1-(4-methoxyphenyl)ethanone?
The InChIKey is LPYAOTOYLBMGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O3/c1-3-4-6-11-20(16-19-9-7-5-8-10-19)17-26-18-23(24)21-12-14-22(25-2)15-13-21/h5,7-10,12-16H,3-4,6,11,17-18H2,1-2H3.
What are the key properties of 2-(2-benzylideneheptoxy)-1-(4-methoxyphenyl)ethanone?
2-(2-benzylideneheptoxy)-1-(4-methoxyphenyl)ethanone has a molecular weight of 352.47 g/mol, XLogP of 5.56, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylideneheptoxy)-1-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 54046508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).