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

C20H22O3 — CID 6146865

IUPAC(E)-1-(3,4-diethoxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one
SMILESCCOc1ccc(C(=O)/C=C/c2ccc(C)cc2)cc1OCC
InChIInChI=1S/C20H22O3/c1-4-22-19-13-11-17(14-20(19)23-5-2)18(21)12-10-16-8-6-15(3)7-9-16/h6-14H,4-5H2,1-3H3/b12-10+
InChIKeyRLOZUZVRWONZDM-ZRDIBKRKSA-N
MW310.39 g/mol
LogP4.69
Rot. Bonds7

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

(E)-1-(3,4-diethoxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one (PubChem CID 6146865) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is (E)-1-(3,4-diethoxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-diethoxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one
PubChem CID6146865
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Name(E)-1-(3,4-diethoxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one
SMILESCCOc1ccc(C(=O)/C=C/c2ccc(C)cc2)cc1OCC
InChIInChI=1S/C20H22O3/c1-4-22-19-13-11-17(14-20(19)23-5-2)18(21)12-10-16-8-6-15(3)7-9-16/h6-14H,4-5H2,1-3H3/b12-10+
InChIKeyRLOZUZVRWONZDM-ZRDIBKRKSA-N
XLogP4.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 54.69
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

(E)-3-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 82185610
3-[4-(difluoromethoxy)-3-ethoxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one
CID 4773903
(Z)-3-(4-ethoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 92913105
(4-methylphenyl) 3-(3,4-diethoxyphenyl)prop-2-enoate
CID 732918
3-(3,4-diethoxyphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 75920052
(E)-1-(4-hydroxy-3-methoxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 9448567
3-(4-bromophenyl)-1-(3,4-dibutoxyphenyl)prop-2-en-1-one
CID 4191103
(E)-1-(3,4-dimethoxyphenyl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-en-1-one
CID 8859171
2-[2-ethoxy-4-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 19560745
(E)-1-(4-methylphenyl)-3-(4-propoxyphenyl)prop-2-en-1-one
CID 22971976
4-[3-(2-ethoxy-5-methylphenyl)prop-2-enoyl]-N,N-dimethylbenzamide
CID 70017513
2-[4-[(E)-3-(2,5-dimethylphenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide
CID 9448544

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-diethoxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3,4-diethoxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one (CID 6146865) is (E)-1-(3,4-diethoxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-diethoxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-diethoxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one is CCOc1ccc(C(=O)/C=C/c2ccc(C)cc2)cc1OCC.
What is the InChIKey of (E)-1-(3,4-diethoxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is RLOZUZVRWONZDM-ZRDIBKRKSA-N. The full InChI is InChI=1S/C20H22O3/c1-4-22-19-13-11-17(14-20(19)23-5-2)18(21)12-10-16-8-6-15(3)7-9-16/h6-14H,4-5H2,1-3H3/b12-10+.
What are the key properties of (E)-1-(3,4-diethoxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one?
(E)-1-(3,4-diethoxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 310.39 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-diethoxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 6146865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).