1-(3,5-dibromo-4-methoxyphenyl)prop-2-en-1-one

C10H8Br2O2 — CID 144573982

IUPAC1-(3,5-dibromo-4-methoxyphenyl)prop-2-en-1-one
SMILESC=CC(=O)c1cc(Br)c(OC)c(Br)c1
InChIInChI=1S/C10H8Br2O2/c1-3-9(13)6-4-7(11)10(14-2)8(12)5-6/h3-5H,1H2,2H3
InChIKeyVTXXFQWHQQDYFH-UHFFFAOYSA-N
MW319.98 g/mol
LogP3.59
Rot. Bonds3

About 1-(3,5-dibromo-4-methoxyphenyl)prop-2-en-1-one

1-(3,5-dibromo-4-methoxyphenyl)prop-2-en-1-one (PubChem CID 144573982) has the molecular formula C10H8Br2O2 and a molecular weight of 319.98 g/mol. Its IUPAC name is 1-(3,5-dibromo-4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3,5-dibromo-4-methoxyphenyl)prop-2-en-1-one
PubChem CID144573982
Molecular FormulaC10H8Br2O2
Molecular Weight319.98 g/mol
Exact Mass317.89
IUPAC Name1-(3,5-dibromo-4-methoxyphenyl)prop-2-en-1-one
SMILESC=CC(=O)c1cc(Br)c(OC)c(Br)c1
InChIInChI=1S/C10H8Br2O2/c1-3-9(13)6-4-7(11)10(14-2)8(12)5-6/h3-5H,1H2,2H3
InChIKeyVTXXFQWHQQDYFH-UHFFFAOYSA-N
XLogP3.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.98
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromo-5-methylphenyl)prop-2-en-1-one
CID 114982463
1-(2-bromo-5-methoxyphenyl)prop-2-en-1-one
CID 105110975
1-(3-amino-5-bromo-4-methoxyphenyl)ethanone
CID 14734843
3-bromo-4,5-dimethoxybenzamide
CID 900808
2-(3-bromo-4-methoxy-5-methylphenyl)-2-oxoacetic acid
CID 117434845
1-(4-methoxy-3-methylphenyl)prop-2-en-1-one
CID 12610098
5-acetyl-3-bromo-2-methoxybenzonitrile
CID 171005539
1-(3,5-dichlorophenyl)prop-2-en-1-one
CID 83950188
2-(3,5-dibromo-4-methoxyphenyl)acetyl chloride
CID 18184515
1-(3-bromo-5-chloro-4-methoxyphenyl)-2-chloroethanone
CID 171002004
3-(4-bromophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4811089
(2,4,6-tribromo-3-prop-2-enoyloxyphenyl) prop-2-enoate
CID 22625259

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dibromo-4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-(3,5-dibromo-4-methoxyphenyl)prop-2-en-1-one (CID 144573982) is 1-(3,5-dibromo-4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(3,5-dibromo-4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(3,5-dibromo-4-methoxyphenyl)prop-2-en-1-one is C=CC(=O)c1cc(Br)c(OC)c(Br)c1.
What is the InChIKey of 1-(3,5-dibromo-4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is VTXXFQWHQQDYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Br2O2/c1-3-9(13)6-4-7(11)10(14-2)8(12)5-6/h3-5H,1H2,2H3.
What are the key properties of 1-(3,5-dibromo-4-methoxyphenyl)prop-2-en-1-one?
1-(3,5-dibromo-4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 319.98 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dibromo-4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 144573982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).