3-(4-propoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C21H24O5 — CID 4796353

IUPAC3-(4-propoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCCCOc1ccc(C=CC(=O)c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C21H24O5/c1-5-12-26-17-9-6-15(7-10-17)8-11-18(22)16-13-19(23-2)21(25-4)20(14-16)24-3/h6-11,13-14H,5,12H2,1-4H3
InChIKeyUDVQOYWYYKBATR-UHFFFAOYSA-N
MW356.42 g/mol
LogP4.40
Rot. Bonds9

About 3-(4-propoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

3-(4-propoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 4796353) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is 3-(4-propoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-propoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID4796353
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Name3-(4-propoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCCCOc1ccc(C=CC(=O)c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C21H24O5/c1-5-12-26-17-9-6-15(7-10-17)8-11-18(22)16-13-19(23-2)21(25-4)20(14-16)24-3/h6-11,13-14H,5,12H2,1-4H3
InChIKeyUDVQOYWYYKBATR-UHFFFAOYSA-N
XLogP4.40
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-ethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 5379234
(E)-1-(4-hydroxy-3-methoxyphenyl)-3-(4-propoxyphenyl)prop-2-en-1-one
CID 9448589
3-(4-propoxyphenyl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 67027032
3-(6-methoxynaphthalen-2-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4815904
6-[4-[3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]hexyl-triphenylphosphanium
CID 171151855
3-(4-bromophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4811089
3-(4-octadecylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 70379622
(E)-1-(4-methylphenyl)-3-(4-propoxyphenyl)prop-2-en-1-one
CID 22971976
4-[(E)-3-oxo-3-(4-propoxyphenyl)prop-1-enyl]benzoate
CID 8828157
(E)-3-(4-methylsulfanylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 5379263
5-[2-(4-butoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene
CID 86208123
2-[4-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
CID 9447721

Frequently Asked Questions

What is the IUPAC name of 3-(4-propoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 3-(4-propoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 4796353) is 3-(4-propoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(4-propoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(4-propoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is CCCOc1ccc(C=CC(=O)c2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of 3-(4-propoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is UDVQOYWYYKBATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O5/c1-5-12-26-17-9-6-15(7-10-17)8-11-18(22)16-13-19(23-2)21(25-4)20(14-16)24-3/h6-11,13-14H,5,12H2,1-4H3.
What are the key properties of 3-(4-propoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
3-(4-propoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 356.42 g/mol, XLogP of 4.40, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 4796353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).