3-(3,5-diethoxy-4-prop-2-enylphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one

C25H30O4 — CID 54496377

IUPAC3-(3,5-diethoxy-4-prop-2-enylphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one
SMILESC=CCc1c(OCC)cc(C=CC(=O)c2ccc(OCCC)cc2)cc1OCC
InChIInChI=1S/C25H30O4/c1-5-9-22-24(27-7-3)17-19(18-25(22)28-8-4)10-15-23(26)20-11-13-21(14-12-20)29-16-6-2/h5,10-15,17-18H,1,6-9,16H2,2-4H3
InChIKeyXZKBXFVRTRMNQA-UHFFFAOYSA-N
MW394.51 g/mol
LogP5.90
Rot. Bonds12

About 3-(3,5-diethoxy-4-prop-2-enylphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one

3-(3,5-diethoxy-4-prop-2-enylphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one (PubChem CID 54496377) has the molecular formula C25H30O4 and a molecular weight of 394.51 g/mol. Its IUPAC name is 3-(3,5-diethoxy-4-prop-2-enylphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(3,5-diethoxy-4-prop-2-enylphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one
PubChem CID54496377
Molecular FormulaC25H30O4
Molecular Weight394.51 g/mol
Exact Mass394.21
IUPAC Name3-(3,5-diethoxy-4-prop-2-enylphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one
SMILESC=CCc1c(OCC)cc(C=CC(=O)c2ccc(OCCC)cc2)cc1OCC
InChIInChI=1S/C25H30O4/c1-5-9-22-24(27-7-3)17-19(18-25(22)28-8-4)10-15-23(26)20-11-13-21(14-12-20)29-16-6-2/h5,10-15,17-18H,1,6-9,16H2,2-4H3
InChIKeyXZKBXFVRTRMNQA-UHFFFAOYSA-N
XLogP5.90
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.51
LogP ≤ 55.90
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

3-(3,5-diethoxy-4-prop-2-enylphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 54086235
(E)-3-(3,4-diethoxy-5-prop-2-enylphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one
CID 67778744
(E)-3-(3,5-diethoxy-2-prop-2-enylphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 67778530
(E)-3-[3,4-di(propan-2-yloxy)-5-prop-2-enylphenyl]-1-(4-propoxyphenyl)prop-2-en-1-one
CID 67778620
(E)-3-[3,5-di(propan-2-yloxy)-2-prop-2-enylphenyl]-1-(4-propoxyphenyl)prop-2-en-1-one
CID 67778399
(E)-1-(4-methylphenyl)-3-(4-propoxyphenyl)prop-2-en-1-one
CID 22971976
4-[(E)-3-oxo-3-(4-propoxyphenyl)prop-1-enyl]benzoate
CID 8828157
(E)-1-(4-prop-2-enoxyphenyl)-3-(5-prop-2-enyl-2,4-dipropoxyphenyl)prop-2-en-1-one
CID 18178519
(E)-1-(4-pentoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 6056566
2-[4-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
CID 9447721
4-[(E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoyl]benzonitrile
CID 27112216
(E)-1-(4-hexoxyphenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one
CID 59733703

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-diethoxy-4-prop-2-enylphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one?
The IUPAC name of 3-(3,5-diethoxy-4-prop-2-enylphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one (CID 54496377) is 3-(3,5-diethoxy-4-prop-2-enylphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(3,5-diethoxy-4-prop-2-enylphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(3,5-diethoxy-4-prop-2-enylphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one is C=CCc1c(OCC)cc(C=CC(=O)c2ccc(OCCC)cc2)cc1OCC.
What is the InChIKey of 3-(3,5-diethoxy-4-prop-2-enylphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one?
The InChIKey is XZKBXFVRTRMNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O4/c1-5-9-22-24(27-7-3)17-19(18-25(22)28-8-4)10-15-23(26)20-11-13-21(14-12-20)29-16-6-2/h5,10-15,17-18H,1,6-9,16H2,2-4H3.
What are the key properties of 3-(3,5-diethoxy-4-prop-2-enylphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one?
3-(3,5-diethoxy-4-prop-2-enylphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one has a molecular weight of 394.51 g/mol, XLogP of 5.90, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-diethoxy-4-prop-2-enylphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 54496377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).