(E)-3-(3,5-diethoxy-2-methylphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one

C22H26O4 — CID 67778408

IUPAC(E)-3-(3,5-diethoxy-2-methylphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccc(C(=O)/C=C/c2cc(OCC)cc(OCC)c2C)cc1
InChIInChI=1S/C22H26O4/c1-5-24-19-11-8-17(9-12-19)21(23)13-10-18-14-20(25-6-2)15-22(16(18)4)26-7-3/h8-15H,5-7H2,1-4H3/b13-10+
InChIKeyWBGZHGJAGFZNGZ-JLHYYAGUSA-N
MW354.45 g/mol
LogP5.09
Rot. Bonds9

About (E)-3-(3,5-diethoxy-2-methylphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one

(E)-3-(3,5-diethoxy-2-methylphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one (PubChem CID 67778408) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is (E)-3-(3,5-diethoxy-2-methylphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,5-diethoxy-2-methylphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
PubChem CID67778408
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Name(E)-3-(3,5-diethoxy-2-methylphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccc(C(=O)/C=C/c2cc(OCC)cc(OCC)c2C)cc1
InChIInChI=1S/C22H26O4/c1-5-24-19-11-8-17(9-12-19)21(23)13-10-18-14-20(25-6-2)15-22(16(18)4)26-7-3/h8-15H,5-7H2,1-4H3/b13-10+
InChIKeyWBGZHGJAGFZNGZ-JLHYYAGUSA-N
XLogP5.09
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.45
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-dibutoxy-2-methylphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 54442956
(E)-3-(3,5-diethoxy-2-prop-2-enylphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 67778530
3-(2-tert-butyl-3,5-diethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 54336354
3-(2-tert-butyl-3,5-dimethoxyphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 54217160
3-(2-tert-butyl-3,5-diethoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 54022773
3-[2,4-di(propan-2-yloxy)phenyl]-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 54513163
(E)-1-(4-ethoxyphenyl)-3-[5-methyl-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one
CID 67778591
3-(2,5-difluorophenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 75890602
3-(2-ethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 78787127
(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 54583562
(Z)-3-(4-ethoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 92913105
(E)-3-(4-ethoxy-2-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 177371055

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-diethoxy-2-methylphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3,5-diethoxy-2-methylphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one (CID 67778408) is (E)-3-(3,5-diethoxy-2-methylphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,5-diethoxy-2-methylphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,5-diethoxy-2-methylphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one is CCOc1ccc(C(=O)/C=C/c2cc(OCC)cc(OCC)c2C)cc1.
What is the InChIKey of (E)-3-(3,5-diethoxy-2-methylphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one?
The InChIKey is WBGZHGJAGFZNGZ-JLHYYAGUSA-N. The full InChI is InChI=1S/C22H26O4/c1-5-24-19-11-8-17(9-12-19)21(23)13-10-18-14-20(25-6-2)15-22(16(18)4)26-7-3/h8-15H,5-7H2,1-4H3/b13-10+.
What are the key properties of (E)-3-(3,5-diethoxy-2-methylphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one?
(E)-3-(3,5-diethoxy-2-methylphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one has a molecular weight of 354.45 g/mol, XLogP of 5.09, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-diethoxy-2-methylphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 67778408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).