2,3-dibromo-1-(3-methoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one

C17H14Br2O3 — CID 173032917

IUPAC2,3-dibromo-1-(3-methoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(Br)=C(Br)C(=O)c2cccc(OC)c2)cc1
InChIInChI=1S/C17H14Br2O3/c1-21-13-8-6-11(7-9-13)15(18)16(19)17(20)12-4-3-5-14(10-12)22-2/h3-10H,1-2H3
InChIKeyHZNPOEBFJYCECJ-UHFFFAOYSA-N
MW426.10 g/mol
LogP5.05
Rot. Bonds5

About 2,3-dibromo-1-(3-methoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one

2,3-dibromo-1-(3-methoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 173032917) has the molecular formula C17H14Br2O3 and a molecular weight of 426.10 g/mol. Its IUPAC name is 2,3-dibromo-1-(3-methoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name2,3-dibromo-1-(3-methoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID173032917
Molecular FormulaC17H14Br2O3
Molecular Weight426.10 g/mol
Exact Mass423.93
IUPAC Name2,3-dibromo-1-(3-methoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(Br)=C(Br)C(=O)c2cccc(OC)c2)cc1
InChIInChI=1S/C17H14Br2O3/c1-21-13-8-6-11(7-9-13)15(18)16(19)17(20)12-4-3-5-14(10-12)22-2/h3-10H,1-2H3
InChIKeyHZNPOEBFJYCECJ-UHFFFAOYSA-N
XLogP5.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.10
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-methoxyphenyl)-2-naphthalen-2-ylethane-1,2-dione
CID 170457473
1-bromo-4-[(E)-1,2-dibromo-2-(3-methoxyphenyl)ethenyl]benzene
CID 15366242
2-(3-methoxyphenyl)-2-oxoacetamide
CID 116924501
1-(3-methoxyphenyl)-2-pyridin-4-ylethane-1,2-dione
CID 18704760
2-chloro-1-(3-methoxyphenyl)prop-2-en-1-one
CID 23624440
(4-bromophenyl)-(3-methoxyphenyl)methanone
CID 2757032
3-hydroxy-1,3-bis(3-methoxyphenyl)-2-methylprop-2-en-1-one
CID 27818254
1-(3-methoxyphenyl)-2-naphthalen-1-ylethane-1,2-dione
CID 56956967
2,2-difluoro-1-(3-methoxyphenyl)ethanone
CID 91636166
(1-aminocyclopropyl)-(3-methoxyphenyl)methanone
CID 116576589
methyl 2-[2-(3-methoxyphenyl)-2-oxoacetyl]benzoate
CID 10108693
2-(3-methoxyphenyl)-2-oxo-N-propan-2-ylacetamide
CID 82114479

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-1-(3-methoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of 2,3-dibromo-1-(3-methoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one (CID 173032917) is 2,3-dibromo-1-(3-methoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 2,3-dibromo-1-(3-methoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 2,3-dibromo-1-(3-methoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(C(Br)=C(Br)C(=O)c2cccc(OC)c2)cc1.
What is the InChIKey of 2,3-dibromo-1-(3-methoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is HZNPOEBFJYCECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Br2O3/c1-21-13-8-6-11(7-9-13)15(18)16(19)17(20)12-4-3-5-14(10-12)22-2/h3-10H,1-2H3.
What are the key properties of 2,3-dibromo-1-(3-methoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one?
2,3-dibromo-1-(3-methoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 426.10 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-1-(3-methoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 173032917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).