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

C21H22O4 — CID 54092549

IUPAC3-(2,4-dimethoxyphenyl)-1-(4-prop-2-enoxyphenyl)but-2-en-1-one
SMILESC=CCOc1ccc(C(=O)C=C(C)c2ccc(OC)cc2OC)cc1
InChIInChI=1S/C21H22O4/c1-5-12-25-17-8-6-16(7-9-17)20(22)13-15(2)19-11-10-18(23-3)14-21(19)24-4/h5-11,13-14H,1,12H2,2-4H3
InChIKeyMUWCFTLBPSJHNZ-UHFFFAOYSA-N
MW338.40 g/mol
LogP4.55
Rot. Bonds8

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

3-(2,4-dimethoxyphenyl)-1-(4-prop-2-enoxyphenyl)but-2-en-1-one (PubChem CID 54092549) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)-1-(4-prop-2-enoxyphenyl)but-2-en-1-one.

Molecular Properties

Compound Name3-(2,4-dimethoxyphenyl)-1-(4-prop-2-enoxyphenyl)but-2-en-1-one
PubChem CID54092549
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Name3-(2,4-dimethoxyphenyl)-1-(4-prop-2-enoxyphenyl)but-2-en-1-one
SMILESC=CCOc1ccc(C(=O)C=C(C)c2ccc(OC)cc2OC)cc1
InChIInChI=1S/C21H22O4/c1-5-12-25-17-8-6-16(7-9-17)20(22)13-15(2)19-11-10-18(23-3)14-21(19)24-4/h5-11,13-14H,1,12H2,2-4H3
InChIKeyMUWCFTLBPSJHNZ-UHFFFAOYSA-N
XLogP4.55
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,4-dimethoxyphenyl)-1-(4-prop-2-enoxyphenyl)hex-2-en-1-one
CID 10248342
3-(2,4-dimethoxyphenyl)-1-(4-prop-2-enoxyphenyl)propan-1-one
CID 11558906
bis(4-methoxy-2-prop-2-enoxyphenyl)methanone
CID 134843871
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)prop-2-yn-1-one
CID 10448798
(E)-1-(4-prop-2-enoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 59084049
(E)-3-(2,6-dimethoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 10615963
[4-(4-methoxyphenoxy)carbonylphenyl] 4-prop-2-enoxybenzoate
CID 18368747
(4-prop-2-enoxyphenyl) 4-methoxybenzoate
CID 71332396
3-(4-tert-butyl-3,5-dimethoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 54487750
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-prop-2-enoxybenzamide
CID 133200218
(E)-3-(2,4-dimethoxy-5-prop-2-enylphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 18178225

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxyphenyl)-1-(4-prop-2-enoxyphenyl)but-2-en-1-one?
The IUPAC name of 3-(2,4-dimethoxyphenyl)-1-(4-prop-2-enoxyphenyl)but-2-en-1-one (CID 54092549) is 3-(2,4-dimethoxyphenyl)-1-(4-prop-2-enoxyphenyl)but-2-en-1-one.
What is the SMILES notation for 3-(2,4-dimethoxyphenyl)-1-(4-prop-2-enoxyphenyl)but-2-en-1-one?
The canonical SMILES for 3-(2,4-dimethoxyphenyl)-1-(4-prop-2-enoxyphenyl)but-2-en-1-one is C=CCOc1ccc(C(=O)C=C(C)c2ccc(OC)cc2OC)cc1.
What is the InChIKey of 3-(2,4-dimethoxyphenyl)-1-(4-prop-2-enoxyphenyl)but-2-en-1-one?
The InChIKey is MUWCFTLBPSJHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O4/c1-5-12-25-17-8-6-16(7-9-17)20(22)13-15(2)19-11-10-18(23-3)14-21(19)24-4/h5-11,13-14H,1,12H2,2-4H3.
What are the key properties of 3-(2,4-dimethoxyphenyl)-1-(4-prop-2-enoxyphenyl)but-2-en-1-one?
3-(2,4-dimethoxyphenyl)-1-(4-prop-2-enoxyphenyl)but-2-en-1-one has a molecular weight of 338.40 g/mol, XLogP of 4.55, 8 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)but-2-en-1-one is sourced from PubChem (CID 54092549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).