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

C17H14BrFO3 — CID 75362881

IUPAC(E)-1-(5-bromo-2-fluorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(/C=C/C(=O)c2cc(Br)ccc2F)c1OC
InChIInChI=1S/C17H14BrFO3/c1-21-16-5-3-4-11(17(16)22-2)6-9-15(20)13-10-12(18)7-8-14(13)19/h3-10H,1-2H3/b9-6+
InChIKeyFXKZCERBGBOTNZ-RMKNXTFCSA-N
MW365.20 g/mol
LogP4.50
Rot. Bonds5

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

(E)-1-(5-bromo-2-fluorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 75362881) has the molecular formula C17H14BrFO3 and a molecular weight of 365.20 g/mol. Its IUPAC name is (E)-1-(5-bromo-2-fluorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-bromo-2-fluorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
PubChem CID75362881
Molecular FormulaC17H14BrFO3
Molecular Weight365.20 g/mol
Exact Mass364.01
IUPAC Name(E)-1-(5-bromo-2-fluorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(/C=C/C(=O)c2cc(Br)ccc2F)c1OC
InChIInChI=1S/C17H14BrFO3/c1-21-16-5-3-4-11(17(16)22-2)6-9-15(20)13-10-12(18)7-8-14(13)19/h3-10H,1-2H3/b9-6+
InChIKeyFXKZCERBGBOTNZ-RMKNXTFCSA-N
XLogP4.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.20
LogP ≤ 54.50
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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Related Compounds

(E)-1-(2-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
CID 7947000
(E)-N-(4-bromo-2-fluorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 2111077
(6-bromonaphthalen-2-yl) (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 7927821
1-(5-bromo-2-hydroxyphenyl)-3-(4-methoxynaphthalen-1-yl)prop-2-en-1-one
CID 154574212
1-(3-bromophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 84848649
5-bromo-2-hydroxy-3-[3-(2-methoxyphenyl)prop-2-enoyl]cyclohepta-2,4,6-trien-1-one
CID 71966517
(E)-3-(4-bromo-2-fluorophenyl)-1-(2,5-difluorophenyl)prop-2-en-1-one
CID 8832402
1-(5-bromo-2-fluorophenyl)-3-phenylprop-2-en-1-one
CID 71848316
3-(2,3-dimethoxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 70557139
1-(2,4-difluorophenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 75849637
1-(3,4-dichlorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
CID 5063512
3-(5-bromo-2,3-dimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 78163871

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-bromo-2-fluorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(5-bromo-2-fluorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one (CID 75362881) is (E)-1-(5-bromo-2-fluorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-bromo-2-fluorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-bromo-2-fluorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one is COc1cccc(/C=C/C(=O)c2cc(Br)ccc2F)c1OC.
What is the InChIKey of (E)-1-(5-bromo-2-fluorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is FXKZCERBGBOTNZ-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H14BrFO3/c1-21-16-5-3-4-11(17(16)22-2)6-9-15(20)13-10-12(18)7-8-14(13)19/h3-10H,1-2H3/b9-6+.
What are the key properties of (E)-1-(5-bromo-2-fluorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one?
(E)-1-(5-bromo-2-fluorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 365.20 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-bromo-2-fluorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 75362881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).