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

C23H26O4 — CID 54086235

IUPAC3-(3,5-diethoxy-4-prop-2-enylphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESC=CCc1c(OCC)cc(C=CC(=O)c2ccc(OC)cc2)cc1OCC
InChIInChI=1S/C23H26O4/c1-5-8-20-22(26-6-2)15-17(16-23(20)27-7-3)9-14-21(24)18-10-12-19(25-4)13-11-18/h5,9-16H,1,6-8H2,2-4H3
InChIKeyMQRBSSSIEIPDBH-UHFFFAOYSA-N
MW366.46 g/mol
LogP5.12
Rot. Bonds10

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

3-(3,5-diethoxy-4-prop-2-enylphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 54086235) has the molecular formula C23H26O4 and a molecular weight of 366.46 g/mol. Its IUPAC name is 3-(3,5-diethoxy-4-prop-2-enylphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(3,5-diethoxy-4-prop-2-enylphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID54086235
Molecular FormulaC23H26O4
Molecular Weight366.46 g/mol
Exact Mass366.18
IUPAC Name3-(3,5-diethoxy-4-prop-2-enylphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESC=CCc1c(OCC)cc(C=CC(=O)c2ccc(OC)cc2)cc1OCC
InChIInChI=1S/C23H26O4/c1-5-8-20-22(26-6-2)15-17(16-23(20)27-7-3)9-14-21(24)18-10-12-19(25-4)13-11-18/h5,9-16H,1,6-8H2,2-4H3
InChIKeyMQRBSSSIEIPDBH-UHFFFAOYSA-N
XLogP5.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.46
LogP ≤ 55.12
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-propoxyphenyl)prop-2-en-1-one
CID 54496377
(E)-3-(3,5-diethoxy-2-prop-2-enylphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 67778530
(E)-3-(3,4-diethoxy-5-prop-2-enylphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one
CID 67778744
3-(2-ethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 78787127
3-(4-tert-butyl-3,5-dimethoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 54487750
(E)-1-(4-ethoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 5346015
[4-[3-(4-ethoxyphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate
CID 3529372
(E)-3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 48922678
ethyl 2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]acetate
CID 11727535
(E)-1-(2,5-dimethoxyphenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 7515329
(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-1-(4-chlorophenyl)prop-2-en-1-one
CID 8833031
(E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 8014534

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-diethoxy-4-prop-2-enylphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of 3-(3,5-diethoxy-4-prop-2-enylphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one (CID 54086235) is 3-(3,5-diethoxy-4-prop-2-enylphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(3,5-diethoxy-4-prop-2-enylphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(3,5-diethoxy-4-prop-2-enylphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one is C=CCc1c(OCC)cc(C=CC(=O)c2ccc(OC)cc2)cc1OCC.
What is the InChIKey of 3-(3,5-diethoxy-4-prop-2-enylphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is MQRBSSSIEIPDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O4/c1-5-8-20-22(26-6-2)15-17(16-23(20)27-7-3)9-14-21(24)18-10-12-19(25-4)13-11-18/h5,9-16H,1,6-8H2,2-4H3.
What are the key properties of 3-(3,5-diethoxy-4-prop-2-enylphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one?
3-(3,5-diethoxy-4-prop-2-enylphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 366.46 g/mol, XLogP of 5.12, 10 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-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 54086235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).