(E)-3-(3-bromo-4-methoxyphenyl)-1-(2,6-difluorophenyl)prop-2-en-1-one

C16H11BrF2O2 — CID 8853588

IUPAC(E)-3-(3-bromo-4-methoxyphenyl)-1-(2,6-difluorophenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2c(F)cccc2F)cc1Br
InChIInChI=1S/C16H11BrF2O2/c1-21-15-8-6-10(9-11(15)17)5-7-14(20)16-12(18)3-2-4-13(16)19/h2-9H,1H3/b7-5+
InChIKeyXUBHAGADPOPYIY-FNORWQNLSA-N
MW353.16 g/mol
LogP4.63
Rot. Bonds4

About (E)-3-(3-bromo-4-methoxyphenyl)-1-(2,6-difluorophenyl)prop-2-en-1-one

(E)-3-(3-bromo-4-methoxyphenyl)-1-(2,6-difluorophenyl)prop-2-en-1-one (PubChem CID 8853588) has the molecular formula C16H11BrF2O2 and a molecular weight of 353.16 g/mol. Its IUPAC name is (E)-3-(3-bromo-4-methoxyphenyl)-1-(2,6-difluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-bromo-4-methoxyphenyl)-1-(2,6-difluorophenyl)prop-2-en-1-one
PubChem CID8853588
Molecular FormulaC16H11BrF2O2
Molecular Weight353.16 g/mol
Exact Mass351.99
IUPAC Name(E)-3-(3-bromo-4-methoxyphenyl)-1-(2,6-difluorophenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2c(F)cccc2F)cc1Br
InChIInChI=1S/C16H11BrF2O2/c1-21-15-8-6-10(9-11(15)17)5-7-14(20)16-12(18)3-2-4-13(16)19/h2-9H,1H3/b7-5+
InChIKeyXUBHAGADPOPYIY-FNORWQNLSA-N
XLogP4.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.16
LogP ≤ 54.63
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

(E)-1-(2,6-difluorophenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
CID 8853497
1-[2,4-bis(4-fluorophenyl)-6-methoxyphenyl]-3-(3-bromo-4-methoxyphenyl)prop-2-en-1-one
CID 123160910
(E)-3-(3-bromo-4-methoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one
CID 75412887
(E)-3-(3-bromo-4-methoxyphenyl)-N-(4-fluorophenyl)prop-2-enamide
CID 1183429
(E)-3-(3-bromo-4-methoxyphenyl)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one
CID 7223074
N-[4-[3-(3-bromo-4-methoxyphenyl)prop-2-enoyl]phenyl]methanesulfonamide
CID 76878528
2-[4-[(E)-3-(2,6-difluorophenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide
CID 8853745
(E)-3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 9033187
(E)-3-(3-bromo-4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 1183443
3-(3-bromo-4-methoxyphenyl)-N-cycloheptylprop-2-enamide
CID 4108071
(Z)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
CID 92855049
(E)-1-(2,6-dimethoxy-4-methylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 89381683

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-4-methoxyphenyl)-1-(2,6-difluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-bromo-4-methoxyphenyl)-1-(2,6-difluorophenyl)prop-2-en-1-one (CID 8853588) is (E)-3-(3-bromo-4-methoxyphenyl)-1-(2,6-difluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-bromo-4-methoxyphenyl)-1-(2,6-difluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-bromo-4-methoxyphenyl)-1-(2,6-difluorophenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2c(F)cccc2F)cc1Br.
What is the InChIKey of (E)-3-(3-bromo-4-methoxyphenyl)-1-(2,6-difluorophenyl)prop-2-en-1-one?
The InChIKey is XUBHAGADPOPYIY-FNORWQNLSA-N. The full InChI is InChI=1S/C16H11BrF2O2/c1-21-15-8-6-10(9-11(15)17)5-7-14(20)16-12(18)3-2-4-13(16)19/h2-9H,1H3/b7-5+.
What are the key properties of (E)-3-(3-bromo-4-methoxyphenyl)-1-(2,6-difluorophenyl)prop-2-en-1-one?
(E)-3-(3-bromo-4-methoxyphenyl)-1-(2,6-difluorophenyl)prop-2-en-1-one has a molecular weight of 353.16 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-4-methoxyphenyl)-1-(2,6-difluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 8853588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).