(E)-3-(2,6-diethoxyphenyl)-1-(4-prop-1-en-2-yloxyphenyl)prop-2-en-1-one

C22H24O4 — CID 70015039

IUPAC(E)-3-(2,6-diethoxyphenyl)-1-(4-prop-1-en-2-yloxyphenyl)prop-2-en-1-one
SMILESC=C(C)Oc1ccc(C(=O)/C=C/c2c(OCC)cccc2OCC)cc1
InChIInChI=1S/C22H24O4/c1-5-24-21-8-7-9-22(25-6-2)19(21)14-15-20(23)17-10-12-18(13-11-17)26-16(3)4/h7-15H,3,5-6H2,1-2,4H3/b15-14+
InChIKeyAXKVKRUUPHGKES-CCEZHUSRSA-N
MW352.43 g/mol
LogP5.29
Rot. Bonds9

About (E)-3-(2,6-diethoxyphenyl)-1-(4-prop-1-en-2-yloxyphenyl)prop-2-en-1-one

(E)-3-(2,6-diethoxyphenyl)-1-(4-prop-1-en-2-yloxyphenyl)prop-2-en-1-one (PubChem CID 70015039) has the molecular formula C22H24O4 and a molecular weight of 352.43 g/mol. Its IUPAC name is (E)-3-(2,6-diethoxyphenyl)-1-(4-prop-1-en-2-yloxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,6-diethoxyphenyl)-1-(4-prop-1-en-2-yloxyphenyl)prop-2-en-1-one
PubChem CID70015039
Molecular FormulaC22H24O4
Molecular Weight352.43 g/mol
Exact Mass352.17
IUPAC Name(E)-3-(2,6-diethoxyphenyl)-1-(4-prop-1-en-2-yloxyphenyl)prop-2-en-1-one
SMILESC=C(C)Oc1ccc(C(=O)/C=C/c2c(OCC)cccc2OCC)cc1
InChIInChI=1S/C22H24O4/c1-5-24-21-8-7-9-22(25-6-2)19(21)14-15-20(23)17-10-12-18(13-11-17)26-16(3)4/h7-15H,3,5-6H2,1-2,4H3/b15-14+
InChIKeyAXKVKRUUPHGKES-CCEZHUSRSA-N
XLogP5.29
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.43
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2,6-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-(4-prop-1-en-2-yloxyphenyl)prop-2-en-1-one
CID 70017375
3-(2,6-diethoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one
CID 67828238
(E)-3-(2,6-dibutoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 18178864
(E)-3-(2,6-dimethoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 10615963
(E)-3-(2,4-dibutoxyphenyl)-1-(4-prop-1-en-2-yloxyphenyl)prop-2-en-1-one
CID 18178560
3-(2-ethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 78787127
(E)-1-(2,6-diethoxyphenyl)-3-(2,6-dimethoxyphenyl)prop-2-en-1-one
CID 24828195
[4-[(E)-3-(2,6-diethoxy-3-prop-2-enylphenyl)prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 18178624
[4-[(E)-3-(2,6-dipropoxyphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate
CID 18178046
(E)-3-(2-ethoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 39369360
(4-acetylphenyl) (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 8764069
(E)-3-(3-ethoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 39369361

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,6-diethoxyphenyl)-1-(4-prop-1-en-2-yloxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2,6-diethoxyphenyl)-1-(4-prop-1-en-2-yloxyphenyl)prop-2-en-1-one (CID 70015039) is (E)-3-(2,6-diethoxyphenyl)-1-(4-prop-1-en-2-yloxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,6-diethoxyphenyl)-1-(4-prop-1-en-2-yloxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,6-diethoxyphenyl)-1-(4-prop-1-en-2-yloxyphenyl)prop-2-en-1-one is C=C(C)Oc1ccc(C(=O)/C=C/c2c(OCC)cccc2OCC)cc1.
What is the InChIKey of (E)-3-(2,6-diethoxyphenyl)-1-(4-prop-1-en-2-yloxyphenyl)prop-2-en-1-one?
The InChIKey is AXKVKRUUPHGKES-CCEZHUSRSA-N. The full InChI is InChI=1S/C22H24O4/c1-5-24-21-8-7-9-22(25-6-2)19(21)14-15-20(23)17-10-12-18(13-11-17)26-16(3)4/h7-15H,3,5-6H2,1-2,4H3/b15-14+.
What are the key properties of (E)-3-(2,6-diethoxyphenyl)-1-(4-prop-1-en-2-yloxyphenyl)prop-2-en-1-one?
(E)-3-(2,6-diethoxyphenyl)-1-(4-prop-1-en-2-yloxyphenyl)prop-2-en-1-one has a molecular weight of 352.43 g/mol, XLogP of 5.29, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,6-diethoxyphenyl)-1-(4-prop-1-en-2-yloxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 70015039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).