1-[4-(2,4-dimethoxyhexoxy)phenyl]-3-phenylprop-2-en-1-one

C23H28O4 — CID 67779014

IUPAC1-[4-(2,4-dimethoxyhexoxy)phenyl]-3-phenylprop-2-en-1-one
SMILESCCC(CC(COc1ccc(C(=O)C=Cc2ccccc2)cc1)OC)OC
InChIInChI=1S/C23H28O4/c1-4-20(25-2)16-22(26-3)17-27-21-13-11-19(12-14-21)23(24)15-10-18-8-6-5-7-9-18/h5-15,20,22H,4,16-17H2,1-3H3
InChIKeyHBTJSFRHKQPARP-UHFFFAOYSA-N
MW368.47 g/mol
LogP4.79
Rot. Bonds11

About 1-[4-(2,4-dimethoxyhexoxy)phenyl]-3-phenylprop-2-en-1-one

1-[4-(2,4-dimethoxyhexoxy)phenyl]-3-phenylprop-2-en-1-one (PubChem CID 67779014) has the molecular formula C23H28O4 and a molecular weight of 368.47 g/mol. Its IUPAC name is 1-[4-(2,4-dimethoxyhexoxy)phenyl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(2,4-dimethoxyhexoxy)phenyl]-3-phenylprop-2-en-1-one
PubChem CID67779014
Molecular FormulaC23H28O4
Molecular Weight368.47 g/mol
Exact Mass368.20
IUPAC Name1-[4-(2,4-dimethoxyhexoxy)phenyl]-3-phenylprop-2-en-1-one
SMILESCCC(CC(COc1ccc(C(=O)C=Cc2ccccc2)cc1)OC)OC
InChIInChI=1S/C23H28O4/c1-4-20(25-2)16-22(26-3)17-27-21-13-11-19(12-14-21)23(24)15-10-18-8-6-5-7-9-18/h5-15,20,22H,4,16-17H2,1-3H3
InChIKeyHBTJSFRHKQPARP-UHFFFAOYSA-N
XLogP4.79
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[4-[(2S)-2-hydroxy-3-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]propoxy]phenyl]-3-phenylprop-2-en-1-one
CID 124767910
(E)-1-[4-[(2R)-2-hydroxy-3-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]propoxy]phenyl]-3-phenylprop-2-en-1-one
CID 95241953
(E)-3-phenyl-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 19608879
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391
2-[4-[(Z)-3-phenylprop-2-enoyl]phenoxy]acetonitrile
CID 92909370
(E)-1-(4-phenoxyphenyl)-3-phenylprop-2-en-1-one
CID 5355679
1,3-diphenylprop-2-en-1-one;ethanol
CID 146424659
2-[4-(3-phenylprop-2-enoyl)phenoxy]propanedioic acid
CID 70588665
(Z)-3-[4-[3-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]propoxy]phenyl]-1-phenylprop-2-en-1-one
CID 92531173
(E)-1-[4-[4-(dibutylamino)butoxy]phenyl]-3-phenylprop-2-en-1-one
CID 118715723
2-methylidene-4-[4-(3-phenylprop-2-enoyl)phenoxy]butanoic acid
CID 54553910
(E)-1,3-diphenylprop-2-en-1-one;ethane;propane;(E)-stilbene
CID 163750701

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-dimethoxyhexoxy)phenyl]-3-phenylprop-2-en-1-one?
The IUPAC name of 1-[4-(2,4-dimethoxyhexoxy)phenyl]-3-phenylprop-2-en-1-one (CID 67779014) is 1-[4-(2,4-dimethoxyhexoxy)phenyl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for 1-[4-(2,4-dimethoxyhexoxy)phenyl]-3-phenylprop-2-en-1-one?
The canonical SMILES for 1-[4-(2,4-dimethoxyhexoxy)phenyl]-3-phenylprop-2-en-1-one is CCC(CC(COc1ccc(C(=O)C=Cc2ccccc2)cc1)OC)OC.
What is the InChIKey of 1-[4-(2,4-dimethoxyhexoxy)phenyl]-3-phenylprop-2-en-1-one?
The InChIKey is HBTJSFRHKQPARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O4/c1-4-20(25-2)16-22(26-3)17-27-21-13-11-19(12-14-21)23(24)15-10-18-8-6-5-7-9-18/h5-15,20,22H,4,16-17H2,1-3H3.
What are the key properties of 1-[4-(2,4-dimethoxyhexoxy)phenyl]-3-phenylprop-2-en-1-one?
1-[4-(2,4-dimethoxyhexoxy)phenyl]-3-phenylprop-2-en-1-one has a molecular weight of 368.47 g/mol, XLogP of 4.79, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-dimethoxyhexoxy)phenyl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 67779014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).