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

C18H17BrO4 — CID 84848600

IUPAC1-(4-bromophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)c2ccc(Br)cc2)c(OC)c1OC
InChIInChI=1S/C18H17BrO4/c1-21-16-11-7-13(17(22-2)18(16)23-3)6-10-15(20)12-4-8-14(19)9-5-12/h4-11H,1-3H3
InChIKeyNRMDEAJWUFHBBT-UHFFFAOYSA-N
MW377.23 g/mol
LogP4.37
Rot. Bonds6

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

1-(4-bromophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 84848600) has the molecular formula C18H17BrO4 and a molecular weight of 377.23 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
PubChem CID84848600
Molecular FormulaC18H17BrO4
Molecular Weight377.23 g/mol
Exact Mass376.03
IUPAC Name1-(4-bromophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)c2ccc(Br)cc2)c(OC)c1OC
InChIInChI=1S/C18H17BrO4/c1-21-16-11-7-13(17(22-2)18(16)23-3)6-10-15(20)12-4-8-14(19)9-5-12/h4-11H,1-3H3
InChIKeyNRMDEAJWUFHBBT-UHFFFAOYSA-N
XLogP4.37
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.23
LogP ≤ 54.37
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

1-(4-hydroxyphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 3317732
1-phenyl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 54454091
1-(3-bromophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 84848649
4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]benzonitrile
CID 27112158
1-(1-methylpyridin-1-ium-3-yl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 123840314
[4-[3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 70015573
(E)-1-(4-piperidin-1-ylphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 19560788
(E)-3-(3-bromo-2,4-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 134884918
1-(3-chlorophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 84855155
3-(5-bromo-2-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 2880937
(E)-1-(1,3-benzodioxol-5-yl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 8858417
(E)-1-(4-imidazol-1-ylphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 19569707

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-(4-bromophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one (CID 84848600) is 1-(4-bromophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(4-bromophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one is COc1ccc(C=CC(=O)c2ccc(Br)cc2)c(OC)c1OC.
What is the InChIKey of 1-(4-bromophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is NRMDEAJWUFHBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrO4/c1-21-16-11-7-13(17(22-2)18(16)23-3)6-10-15(20)12-4-8-14(19)9-5-12/h4-11H,1-3H3.
What are the key properties of 1-(4-bromophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
1-(4-bromophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 377.23 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 84848600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).