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

C36H54O4 — CID 70379622

IUPAC3-(4-octadecylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCCCCCCCCCCCCCCCCCCc1ccc(C=CC(=O)c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C36H54O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30-22-24-31(25-23-30)26-27-33(37)32-28-34(38-2)36(40-4)35(29-32)39-3/h22-29H,5-21H2,1-4H3
InChIKeyUAJKZNPFFFSGDY-UHFFFAOYSA-N
MW550.82 g/mol
LogP10.41
Rot. Bonds23

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

3-(4-octadecylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 70379622) has the molecular formula C36H54O4 and a molecular weight of 550.82 g/mol. Its IUPAC name is 3-(4-octadecylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-octadecylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID70379622
Molecular FormulaC36H54O4
Molecular Weight550.82 g/mol
Exact Mass550.40
IUPAC Name3-(4-octadecylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCCCCCCCCCCCCCCCCCCc1ccc(C=CC(=O)c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C36H54O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30-22-24-31(25-23-30)26-27-33(37)32-28-34(38-2)36(40-4)35(29-32)39-3/h22-29H,5-21H2,1-4H3
InChIKeyUAJKZNPFFFSGDY-UHFFFAOYSA-N
XLogP10.41
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.82
LogP ≤ 510.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-propoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4796353
(E)-3-(4-ethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 5379234
3-(4-bromophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4811089
3-[4-[3-(4-octylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl chloride
CID 154110005
1-[4-(4-pentylphenyl)phenyl]-3-(4-undecoxyphenyl)prop-2-en-1-one
CID 91073436
(E)-3-(4-methylsulfanylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 5379263
(E)-3-(4-methylsulfanylphenyl)-1-(4-nonylphenyl)prop-2-en-1-one
CID 19824573
(E)-1-(4-dodecylphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 19824615
4-(4-hexylphenyl)but-3-en-2-one
CID 54408874
3-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 53402077
1-(2,4,5-trihydroxyphenyl)-3-(4-undecylphenyl)prop-2-en-1-one
CID 173393732
(E)-3-(4-octylphenyl)prop-2-enoyl chloride
CID 88828475

Frequently Asked Questions

What is the IUPAC name of 3-(4-octadecylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 3-(4-octadecylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 70379622) is 3-(4-octadecylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(4-octadecylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(4-octadecylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is CCCCCCCCCCCCCCCCCCc1ccc(C=CC(=O)c2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of 3-(4-octadecylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is UAJKZNPFFFSGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30-22-24-31(25-23-30)26-27-33(37)32-28-34(38-2)36(40-4)35(29-32)39-3/h22-29H,5-21H2,1-4H3.
What are the key properties of 3-(4-octadecylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
3-(4-octadecylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 550.82 g/mol, XLogP of 10.41, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-octadecylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 70379622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).