(E)-3-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one

C21H24O3 — CID 82185610

IUPAC(E)-3-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
SMILESCCOc1cc(/C=C/C(=O)c2ccc(C)cc2)ccc1OC(C)C
InChIInChI=1S/C21H24O3/c1-5-23-21-14-17(9-13-20(21)24-15(2)3)8-12-19(22)18-10-6-16(4)7-11-18/h6-15H,5H2,1-4H3/b12-8+
InChIKeyBAAPFCGLHPZJRJ-XYOKQWHBSA-N
MW324.42 g/mol
LogP5.08
Rot. Bonds7

About (E)-3-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one

(E)-3-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one (PubChem CID 82185610) has the molecular formula C21H24O3 and a molecular weight of 324.42 g/mol. Its IUPAC name is (E)-3-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
PubChem CID82185610
Molecular FormulaC21H24O3
Molecular Weight324.42 g/mol
Exact Mass324.17
IUPAC Name(E)-3-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
SMILESCCOc1cc(/C=C/C(=O)c2ccc(C)cc2)ccc1OC(C)C
InChIInChI=1S/C21H24O3/c1-5-23-21-14-17(9-13-20(21)24-15(2)3)8-12-19(22)18-10-6-16(4)7-11-18/h6-15H,5H2,1-4H3/b12-8+
InChIKeyBAAPFCGLHPZJRJ-XYOKQWHBSA-N
XLogP5.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.42
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(difluoromethoxy)-3-ethoxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one
CID 4773903
(E)-1-(3,4-diethoxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 6146865
(E)-3-(3-ethoxy-4-propan-2-yloxyphenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 82185436
(E)-3-(3-ethoxy-4-propan-2-yloxyphenyl)prop-2-enehydrazide
CID 91684434
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-1-(4-nitrophenyl)prop-2-en-1-one
CID 8832990
(Z)-3-(4-ethoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 92913105
2-[4-[(E)-3-(4-cyanophenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide
CID 17410688
(4-methylphenyl) 3-(3,4-diethoxyphenyl)prop-2-enoate
CID 732918
3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 75850114
4-[3,4-di(propan-2-yloxy)phenyl]but-3-en-2-one
CID 86063016
(E)-3-(4-methoxy-3-methylphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 24582564
4-[(E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoyl]benzonitrile
CID 27112216

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one (CID 82185610) is (E)-3-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one is CCOc1cc(/C=C/C(=O)c2ccc(C)cc2)ccc1OC(C)C.
What is the InChIKey of (E)-3-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is BAAPFCGLHPZJRJ-XYOKQWHBSA-N. The full InChI is InChI=1S/C21H24O3/c1-5-23-21-14-17(9-13-20(21)24-15(2)3)8-12-19(22)18-10-6-16(4)7-11-18/h6-15H,5H2,1-4H3/b12-8+.
What are the key properties of (E)-3-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one?
(E)-3-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 324.42 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 82185610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).