(E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(4-bromophenyl)prop-2-en-1-one

C17H14Br2O3 — CID 118728784

IUPAC(E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(4-bromophenyl)prop-2-en-1-one
SMILESCOc1cc(Br)c(/C=C/C(=O)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C17H14Br2O3/c1-21-16-9-12(14(19)10-17(16)22-2)5-8-15(20)11-3-6-13(18)7-4-11/h3-10H,1-2H3/b8-5+
InChIKeyUMOUNPFXFORAFU-VMPITWQZSA-N
MW426.10 g/mol
LogP5.12
Rot. Bonds5

About (E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(4-bromophenyl)prop-2-en-1-one

(E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(4-bromophenyl)prop-2-en-1-one (PubChem CID 118728784) has the molecular formula C17H14Br2O3 and a molecular weight of 426.10 g/mol. Its IUPAC name is (E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(4-bromophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(4-bromophenyl)prop-2-en-1-one
PubChem CID118728784
Molecular FormulaC17H14Br2O3
Molecular Weight426.10 g/mol
Exact Mass423.93
IUPAC Name(E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(4-bromophenyl)prop-2-en-1-one
SMILESCOc1cc(Br)c(/C=C/C(=O)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C17H14Br2O3/c1-21-16-9-12(14(19)10-17(16)22-2)5-8-15(20)11-3-6-13(18)7-4-11/h3-10H,1-2H3/b8-5+
InChIKeyUMOUNPFXFORAFU-VMPITWQZSA-N
XLogP5.12
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 ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(4-bromophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(4-bromophenyl)prop-2-en-1-one (CID 118728784) is (E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(4-bromophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(4-bromophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(4-bromophenyl)prop-2-en-1-one is COc1cc(Br)c(/C=C/C(=O)c2ccc(Br)cc2)cc1OC.
What is the InChIKey of (E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(4-bromophenyl)prop-2-en-1-one?
The InChIKey is UMOUNPFXFORAFU-VMPITWQZSA-N. The full InChI is InChI=1S/C17H14Br2O3/c1-21-16-9-12(14(19)10-17(16)22-2)5-8-15(20)11-3-6-13(18)7-4-11/h3-10H,1-2H3/b8-5+.
What are the key properties of (E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(4-bromophenyl)prop-2-en-1-one?
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(4-bromophenyl)prop-2-en-1-one has a molecular weight of 426.10 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(4-bromophenyl)prop-2-en-1-one is sourced from PubChem (CID 118728784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).