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

C18H17BrO4 — CID 4811089

IUPAC3-(4-bromophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)C=Cc2ccc(Br)cc2)cc(OC)c1OC
InChIInChI=1S/C18H17BrO4/c1-21-16-10-13(11-17(22-2)18(16)23-3)15(20)9-6-12-4-7-14(19)8-5-12/h4-11H,1-3H3
InChIKeyRWYIXEHZSKOXEZ-UHFFFAOYSA-N
MW377.23 g/mol
LogP4.37
Rot. Bonds6

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

3-(4-bromophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 4811089) has the molecular formula C18H17BrO4 and a molecular weight of 377.23 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID4811089
Molecular FormulaC18H17BrO4
Molecular Weight377.23 g/mol
Exact Mass376.03
IUPAC Name3-(4-bromophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)C=Cc2ccc(Br)cc2)cc(OC)c1OC
InChIInChI=1S/C18H17BrO4/c1-21-16-10-13(11-17(22-2)18(16)23-3)15(20)9-6-12-4-7-14(19)8-5-12/h4-11H,1-3H3
InChIKeyRWYIXEHZSKOXEZ-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

(E)-3-(4-methylsulfanylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 5379263
(E)-3-(4-ethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 5379234
3-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 53402077
3-(6-methoxynaphthalen-2-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4815904
3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462
1-(4-bromophenyl)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-en-1-one
CID 5216998
3-(4-propoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4796353
3-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]benzaldehyde
CID 46226880
(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 5357659
3-(3-bromo-4-ethoxy-5-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4812882
2-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetate
CID 9448678
3-(4-octadecylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 70379622

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 3-(4-bromophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 4811089) is 3-(4-bromophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(4-bromophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(4-bromophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(C(=O)C=Cc2ccc(Br)cc2)cc(OC)c1OC.
What is the InChIKey of 3-(4-bromophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is RWYIXEHZSKOXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrO4/c1-21-16-10-13(11-17(22-2)18(16)23-3)15(20)9-6-12-4-7-14(19)8-5-12/h4-11H,1-3H3.
What are the key properties of 3-(4-bromophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
3-(4-bromophenyl)-1-(3,4,5-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 3-(4-bromophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 4811089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).