1-(4-methoxyphenyl)-3-[5-methyl-2,4-di(propan-2-yloxy)phenyl]prop-2-en-1-one

C23H28O4 — CID 54156856

IUPAC1-(4-methoxyphenyl)-3-[5-methyl-2,4-di(propan-2-yloxy)phenyl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)C=Cc2cc(C)c(OC(C)C)cc2OC(C)C)cc1
InChIInChI=1S/C23H28O4/c1-15(2)26-22-14-23(27-16(3)4)19(13-17(22)5)9-12-21(24)18-7-10-20(25-6)11-8-18/h7-16H,1-6H3
InChIKeyOLROSUHURCSPSL-UHFFFAOYSA-N
MW368.47 g/mol
LogP5.47
Rot. Bonds8

About 1-(4-methoxyphenyl)-3-[5-methyl-2,4-di(propan-2-yloxy)phenyl]prop-2-en-1-one

1-(4-methoxyphenyl)-3-[5-methyl-2,4-di(propan-2-yloxy)phenyl]prop-2-en-1-one (PubChem CID 54156856) has the molecular formula C23H28O4 and a molecular weight of 368.47 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[5-methyl-2,4-di(propan-2-yloxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-[5-methyl-2,4-di(propan-2-yloxy)phenyl]prop-2-en-1-one
PubChem CID54156856
Molecular FormulaC23H28O4
Molecular Weight368.47 g/mol
Exact Mass368.20
IUPAC Name1-(4-methoxyphenyl)-3-[5-methyl-2,4-di(propan-2-yloxy)phenyl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)C=Cc2cc(C)c(OC(C)C)cc2OC(C)C)cc1
InChIInChI=1S/C23H28O4/c1-15(2)26-22-14-23(27-16(3)4)19(13-17(22)5)9-12-21(24)18-7-10-20(25-6)11-8-18/h7-16H,1-6H3
InChIKeyOLROSUHURCSPSL-UHFFFAOYSA-N
XLogP5.47
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.47
LogP ≤ 55.47
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

(E)-1-(4-aminophenyl)-3-[5-methyl-2,4-di(propan-2-yloxy)phenyl]prop-2-en-1-one
CID 18178705
[4-[(E)-3-[4-(2,2-dimethylpropanoyloxymethoxy)-5-methyl-2-propan-2-yloxyphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate
CID 18178551
(E)-1-(4-aminophenyl)-3-(2,4-dimethoxy-5-methylphenyl)prop-2-en-1-one
CID 18179134
3-[2,4-di(propan-2-yloxy)phenyl]-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 54513163
(E)-3-[5-tert-butyl-2,4-di(propan-2-yloxy)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 18178322
3-(4-methoxy-2,6-dimethylphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 70019176
3-[2,4-di(propan-2-yloxy)phenyl]-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 54041643
[3-acetyloxy-4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] acetate
CID 71324556
3-(2-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 3292811
[4-[3-[4-(2,2-dimethylpropanoyloxy)-3-methoxy-5-methyl-2-propan-2-yloxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 173245480
(E)-3-(2,4-dimethoxyphenyl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 19557240
(E)-3-(2,5-dimethoxyphenyl)-1-(4-iodophenyl)prop-2-en-1-one
CID 6048491

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-[5-methyl-2,4-di(propan-2-yloxy)phenyl]prop-2-en-1-one?
The IUPAC name of 1-(4-methoxyphenyl)-3-[5-methyl-2,4-di(propan-2-yloxy)phenyl]prop-2-en-1-one (CID 54156856) is 1-(4-methoxyphenyl)-3-[5-methyl-2,4-di(propan-2-yloxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-[5-methyl-2,4-di(propan-2-yloxy)phenyl]prop-2-en-1-one?
The canonical SMILES for 1-(4-methoxyphenyl)-3-[5-methyl-2,4-di(propan-2-yloxy)phenyl]prop-2-en-1-one is COc1ccc(C(=O)C=Cc2cc(C)c(OC(C)C)cc2OC(C)C)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-[5-methyl-2,4-di(propan-2-yloxy)phenyl]prop-2-en-1-one?
The InChIKey is OLROSUHURCSPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O4/c1-15(2)26-22-14-23(27-16(3)4)19(13-17(22)5)9-12-21(24)18-7-10-20(25-6)11-8-18/h7-16H,1-6H3.
What are the key properties of 1-(4-methoxyphenyl)-3-[5-methyl-2,4-di(propan-2-yloxy)phenyl]prop-2-en-1-one?
1-(4-methoxyphenyl)-3-[5-methyl-2,4-di(propan-2-yloxy)phenyl]prop-2-en-1-one has a molecular weight of 368.47 g/mol, XLogP of 5.47, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-[5-methyl-2,4-di(propan-2-yloxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 54156856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).