3-(2,4-dimethoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-yn-1-one

C20H18O4 — CID 10448798

IUPAC3-(2,4-dimethoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-yn-1-one
SMILESC=CCOc1ccc(C(=O)C#Cc2ccc(OC)cc2OC)cc1
InChIInChI=1S/C20H18O4/c1-4-13-24-17-9-5-15(6-10-17)19(21)12-8-16-7-11-18(22-2)14-20(16)23-3/h4-7,9-11,14H,1,13H2,2-3H3
InChIKeyDYSXZOBJSLMVFP-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.50
Rot. Bonds6

About 3-(2,4-dimethoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-yn-1-one

3-(2,4-dimethoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-yn-1-one (PubChem CID 10448798) has the molecular formula C20H18O4 and a molecular weight of 322.36 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-yn-1-one.

Molecular Properties

Compound Name3-(2,4-dimethoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-yn-1-one
PubChem CID10448798
Molecular FormulaC20H18O4
Molecular Weight322.36 g/mol
Exact Mass322.12
IUPAC Name3-(2,4-dimethoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-yn-1-one
SMILESC=CCOc1ccc(C(=O)C#Cc2ccc(OC)cc2OC)cc1
InChIInChI=1S/C20H18O4/c1-4-13-24-17-9-5-15(6-10-17)19(21)12-8-16-7-11-18(22-2)14-20(16)23-3/h4-7,9-11,14H,1,13H2,2-3H3
InChIKeyDYSXZOBJSLMVFP-UHFFFAOYSA-N
XLogP3.50
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dimethoxyphenyl)-1-(4-prop-2-enoxyphenyl)propan-1-one
CID 11558906
3-(2,4-dimethoxyphenyl)-2-methyl-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 54173352
3-(2,4-dimethoxyphenyl)-1-(4-prop-2-enoxyphenyl)but-2-en-1-one
CID 54092549
2,4-dimethoxy-1-(3-methylbut-3-en-1-ynyl)benzene
CID 50916275
bis(4-methoxy-2-prop-2-enoxyphenyl)methanone
CID 134843871
3-(2-amino-5-methyl-3-pyridinyl)-1-(4-methoxyphenyl)prop-2-yn-1-one
CID 11334618
(E)-3-(2,4-dimethoxyphenyl)-1-(4-prop-2-enoxyphenyl)hex-2-en-1-one
CID 10248342
[4-(4-methoxyphenoxy)carbonylphenyl] 4-prop-2-enoxybenzoate
CID 18368747
(4-prop-2-enoxyphenyl) 4-methoxybenzoate
CID 71332396
3-(4-methoxy-2-methylphenyl)-1-phenylprop-2-yn-1-one
CID 102133146
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-prop-2-enoxybenzamide
CID 133200218
4-(2,4-dimethoxyphenyl)but-3-ynamide
CID 170473317

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-yn-1-one?
The IUPAC name of 3-(2,4-dimethoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-yn-1-one (CID 10448798) is 3-(2,4-dimethoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-yn-1-one.
What is the SMILES notation for 3-(2,4-dimethoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-yn-1-one?
The canonical SMILES for 3-(2,4-dimethoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-yn-1-one is C=CCOc1ccc(C(=O)C#Cc2ccc(OC)cc2OC)cc1.
What is the InChIKey of 3-(2,4-dimethoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-yn-1-one?
The InChIKey is DYSXZOBJSLMVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O4/c1-4-13-24-17-9-5-15(6-10-17)19(21)12-8-16-7-11-18(22-2)14-20(16)23-3/h4-7,9-11,14H,1,13H2,2-3H3.
What are the key properties of 3-(2,4-dimethoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-yn-1-one?
3-(2,4-dimethoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-yn-1-one has a molecular weight of 322.36 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-yn-1-one is sourced from PubChem (CID 10448798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).