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

C17H15BrO3 — CID 6047319

IUPAC(E)-1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C17H15BrO3/c1-20-16-10-4-12(11-17(16)21-2)3-9-15(19)13-5-7-14(18)8-6-13/h3-11H,1-2H3/b9-3+
InChIKeyMQZBPKNMJYCJJA-YCRREMRBSA-N
MW347.21 g/mol
LogP4.36
Rot. Bonds5

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

(E)-1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 6047319) has the molecular formula C17H15BrO3 and a molecular weight of 347.21 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
PubChem CID6047319
Molecular FormulaC17H15BrO3
Molecular Weight347.21 g/mol
Exact Mass346.02
IUPAC Name(E)-1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C17H15BrO3/c1-20-16-10-4-12(11-17(16)21-2)3-9-15(19)13-5-7-14(18)8-6-13/h3-11H,1-2H3/b9-3+
InChIKeyMQZBPKNMJYCJJA-YCRREMRBSA-N
XLogP4.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 54.36
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)-1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one (CID 6047319) is (E)-1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc(Br)cc2)cc1OC.
What is the InChIKey of (E)-1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is MQZBPKNMJYCJJA-YCRREMRBSA-N. The full InChI is InChI=1S/C17H15BrO3/c1-20-16-10-4-12(11-17(16)21-2)3-9-15(19)13-5-7-14(18)8-6-13/h3-11H,1-2H3/b9-3+.
What are the key properties of (E)-1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
(E)-1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 347.21 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 6047319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).