(E)-3-(2,4-diethoxy-5-prop-2-enylphenyl)-1-[4-(methylamino)phenyl]prop-2-en-1-one

C23H27NO3 — CID 18178286

IUPAC(E)-3-(2,4-diethoxy-5-prop-2-enylphenyl)-1-[4-(methylamino)phenyl]prop-2-en-1-one
SMILESC=CCc1cc(/C=C/C(=O)c2ccc(NC)cc2)c(OCC)cc1OCC
InChIInChI=1S/C23H27NO3/c1-5-8-18-15-19(23(27-7-3)16-22(18)26-6-2)11-14-21(25)17-9-12-20(24-4)13-10-17/h5,9-16,24H,1,6-8H2,2-4H3/b14-11+
InChIKeyKHWZTRKPUXWPHU-SDNWHVSQSA-N
MW365.47 g/mol
LogP5.15
Rot. Bonds10

About (E)-3-(2,4-diethoxy-5-prop-2-enylphenyl)-1-[4-(methylamino)phenyl]prop-2-en-1-one

(E)-3-(2,4-diethoxy-5-prop-2-enylphenyl)-1-[4-(methylamino)phenyl]prop-2-en-1-one (PubChem CID 18178286) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is (E)-3-(2,4-diethoxy-5-prop-2-enylphenyl)-1-[4-(methylamino)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,4-diethoxy-5-prop-2-enylphenyl)-1-[4-(methylamino)phenyl]prop-2-en-1-one
PubChem CID18178286
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Name(E)-3-(2,4-diethoxy-5-prop-2-enylphenyl)-1-[4-(methylamino)phenyl]prop-2-en-1-one
SMILESC=CCc1cc(/C=C/C(=O)c2ccc(NC)cc2)c(OCC)cc1OCC
InChIInChI=1S/C23H27NO3/c1-5-8-18-15-19(23(27-7-3)16-22(18)26-6-2)11-14-21(25)17-9-12-20(24-4)13-10-17/h5,9-16,24H,1,6-8H2,2-4H3/b14-11+
InChIKeyKHWZTRKPUXWPHU-SDNWHVSQSA-N
XLogP5.15
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.47
LogP ≤ 55.15
H-Bond Donors ≤ 51
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-diethoxy-5-prop-2-enylphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 18178132
[4-[(E)-3-(2,4-diethoxy-5-prop-2-enylphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate
CID 18178766
(E)-1-(4-prop-2-enoxyphenyl)-3-(5-prop-2-enyl-2,4-dipropoxyphenyl)prop-2-en-1-one
CID 18178519
(E)-3-(2-ethoxy-4-hydroxy-5-propan-2-ylphenyl)-1-[4-(methylamino)phenyl]prop-2-en-1-one
CID 18178751
(E)-3-(2,4-dimethoxy-5-prop-2-enylphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 18178225
[4-[3-[5-but-2-enyl-4-(2,2-dimethylpropanoyloxy)-2-ethoxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate;[4-[3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-5-prop-2-enylphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 173345340
(E)-3-[2-methoxy-4-(methoxymethoxy)-5-prop-2-enylphenyl]-1-[4-(methoxymethoxy)phenyl]prop-2-en-1-one
CID 18178834
(E)-3-[2,4-bis[(2-methylpropan-2-yl)oxy]-5-propylphenyl]-1-[4-(methylamino)phenyl]prop-2-en-1-one
CID 18179043
(E)-3-[2,4-dibutoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-[4-(methylamino)phenyl]prop-2-en-1-one
CID 18179154
3-(5-but-2-enyl-2-ethoxy-4-hydroxyphenyl)-1-[4-(methylamino)phenyl]prop-2-en-1-one;3-[2-ethoxy-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]-1-[4-(methylamino)phenyl]prop-2-en-1-one;3-[2-ethoxy-4-hydroxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-[4-(methylamino)phenyl]prop-2-en-1-one;3-(2-ethoxy-4-hydroxy-5-prop-2-enylphenyl)-1-[4-(methylamino)phenyl]prop-2-en-1-one;3-(4-hydroxy-2-propoxy-5-propylphenyl)-1-[4-(methylamino)phenyl]prop-2-en-1-one
CID 173348380
(E)-1-(4-aminophenyl)-3-[2,4-di(propan-2-yloxy)-5-prop-2-enylphenyl]prop-2-en-1-one
CID 18178668
(E)-3-(3,5-diethoxy-2-prop-2-enylphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 67778530

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-diethoxy-5-prop-2-enylphenyl)-1-[4-(methylamino)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2,4-diethoxy-5-prop-2-enylphenyl)-1-[4-(methylamino)phenyl]prop-2-en-1-one (CID 18178286) is (E)-3-(2,4-diethoxy-5-prop-2-enylphenyl)-1-[4-(methylamino)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,4-diethoxy-5-prop-2-enylphenyl)-1-[4-(methylamino)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,4-diethoxy-5-prop-2-enylphenyl)-1-[4-(methylamino)phenyl]prop-2-en-1-one is C=CCc1cc(/C=C/C(=O)c2ccc(NC)cc2)c(OCC)cc1OCC.
What is the InChIKey of (E)-3-(2,4-diethoxy-5-prop-2-enylphenyl)-1-[4-(methylamino)phenyl]prop-2-en-1-one?
The InChIKey is KHWZTRKPUXWPHU-SDNWHVSQSA-N. The full InChI is InChI=1S/C23H27NO3/c1-5-8-18-15-19(23(27-7-3)16-22(18)26-6-2)11-14-21(25)17-9-12-20(24-4)13-10-17/h5,9-16,24H,1,6-8H2,2-4H3/b14-11+.
What are the key properties of (E)-3-(2,4-diethoxy-5-prop-2-enylphenyl)-1-[4-(methylamino)phenyl]prop-2-en-1-one?
(E)-3-(2,4-diethoxy-5-prop-2-enylphenyl)-1-[4-(methylamino)phenyl]prop-2-en-1-one has a molecular weight of 365.47 g/mol, XLogP of 5.15, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-diethoxy-5-prop-2-enylphenyl)-1-[4-(methylamino)phenyl]prop-2-en-1-one is sourced from PubChem (CID 18178286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).