1-(5-bromo-2-hydroxy-3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one

C17H15BrO4 — CID 154371674

IUPAC1-(5-bromo-2-hydroxy-3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
SMILESCOc1c(Br)cc(C(=O)C=Cc2ccccc2)c(O)c1OC
InChIInChI=1S/C17H15BrO4/c1-21-16-13(18)10-12(15(20)17(16)22-2)14(19)9-8-11-6-4-3-5-7-11/h3-10,20H,1-2H3
InChIKeyOPWPOEHBUJJWRE-UHFFFAOYSA-N
MW363.21 g/mol
LogP4.07
Rot. Bonds5

About 1-(5-bromo-2-hydroxy-3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one

1-(5-bromo-2-hydroxy-3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one (PubChem CID 154371674) has the molecular formula C17H15BrO4 and a molecular weight of 363.21 g/mol. Its IUPAC name is 1-(5-bromo-2-hydroxy-3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name1-(5-bromo-2-hydroxy-3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
PubChem CID154371674
Molecular FormulaC17H15BrO4
Molecular Weight363.21 g/mol
Exact Mass362.02
IUPAC Name1-(5-bromo-2-hydroxy-3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
SMILESCOc1c(Br)cc(C(=O)C=Cc2ccccc2)c(O)c1OC
InChIInChI=1S/C17H15BrO4/c1-21-16-13(18)10-12(15(20)17(16)22-2)14(19)9-8-11-6-4-3-5-7-11/h3-10,20H,1-2H3
InChIKeyOPWPOEHBUJJWRE-UHFFFAOYSA-N
XLogP4.07
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.21
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-(2-hydroxy-3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92529821
(E)-1-(2-bromo-5-methoxyphenyl)-3-phenylprop-2-en-1-one
CID 166437631
(E)-1-(2,6-dihydroxy-4-methoxy-3,5-dimethylphenyl)-3-phenylprop-2-en-1-one
CID 132536610
(Z)-1-(2-hydroxy-3,4,6-trimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92529712
(E)-1-(3,5-dibromo-2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 12680387
(E)-1-(2,4-dihydroxy-3,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 7152435
(E)-1-(2,4-dihydroxy-3-methoxyphenyl)-3-(3-hydroxyphenyl)prop-2-en-1-one
CID 44613798
1-(4,5-difluoro-2-methoxyphenyl)-3-phenylprop-2-en-1-one
CID 162367051
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(2-chlorophenyl)prop-2-en-1-one
CID 8019492
methyl 2-[(E)-3-phenylprop-2-enoyl]benzoate
CID 10333131
1-phenyl-3-(2,3,6-trihydroxy-4,5-dimethoxyphenyl)prop-2-en-1-one
CID 174761064
(E)-1-(2-chloro-4-methoxyphenyl)-3-phenylprop-2-en-1-one
CID 82638845

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-hydroxy-3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one?
The IUPAC name of 1-(5-bromo-2-hydroxy-3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one (CID 154371674) is 1-(5-bromo-2-hydroxy-3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one.
What is the SMILES notation for 1-(5-bromo-2-hydroxy-3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one?
The canonical SMILES for 1-(5-bromo-2-hydroxy-3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one is COc1c(Br)cc(C(=O)C=Cc2ccccc2)c(O)c1OC.
What is the InChIKey of 1-(5-bromo-2-hydroxy-3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one?
The InChIKey is OPWPOEHBUJJWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO4/c1-21-16-13(18)10-12(15(20)17(16)22-2)14(19)9-8-11-6-4-3-5-7-11/h3-10,20H,1-2H3.
What are the key properties of 1-(5-bromo-2-hydroxy-3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one?
1-(5-bromo-2-hydroxy-3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one has a molecular weight of 363.21 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-hydroxy-3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one is sourced from PubChem (CID 154371674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).