3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]prop-2-en-1-one

C18H15BrF2O4S — CID 76878224

IUPAC3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]prop-2-en-1-one
SMILESCOc1cc(C(=O)C=Cc2cc(Br)c(O)c(OC)c2)ccc1SC(F)F
InChIInChI=1S/C18H15BrF2O4S/c1-24-14-9-11(4-6-16(14)26-18(20)21)13(22)5-3-10-7-12(19)17(23)15(8-10)25-2/h3-9,18,23H,1-2H3
InChIKeyQPQLSYYGKDWWQO-UHFFFAOYSA-N
MW445.28 g/mol
LogP5.38
Rot. Bonds7

About 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]prop-2-en-1-one

3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]prop-2-en-1-one (PubChem CID 76878224) has the molecular formula C18H15BrF2O4S and a molecular weight of 445.28 g/mol. Its IUPAC name is 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]prop-2-en-1-one
PubChem CID76878224
Molecular FormulaC18H15BrF2O4S
Molecular Weight445.28 g/mol
Exact Mass443.98
IUPAC Name3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]prop-2-en-1-one
SMILESCOc1cc(C(=O)C=Cc2cc(Br)c(O)c(OC)c2)ccc1SC(F)F
InChIInChI=1S/C18H15BrF2O4S/c1-24-14-9-11(4-6-16(14)26-18(20)21)13(22)5-3-10-7-12(19)17(23)15(8-10)25-2/h3-9,18,23H,1-2H3
InChIKeyQPQLSYYGKDWWQO-UHFFFAOYSA-N
XLogP5.38
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.28
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-3-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-3-oxoprop-1-enyl]benzonitrile
CID 60603826
1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one
CID 76878234
3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 73386196
2-[4-[3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 71903104
(E)-3-(3,5-dimethoxyphenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one
CID 49311921
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 735789
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(2,4-difluorophenyl)prop-2-en-1-one
CID 7945623
3-(3,4-difluorophenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one
CID 75923429
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(2-chlorophenyl)prop-2-en-1-one
CID 8019492
(E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 8014534
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 7947778
1-[4-[(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one
CID 7571779

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]prop-2-en-1-one?
The IUPAC name of 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]prop-2-en-1-one (CID 76878224) is 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]prop-2-en-1-one.
What is the SMILES notation for 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]prop-2-en-1-one?
The canonical SMILES for 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]prop-2-en-1-one is COc1cc(C(=O)C=Cc2cc(Br)c(O)c(OC)c2)ccc1SC(F)F.
What is the InChIKey of 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]prop-2-en-1-one?
The InChIKey is QPQLSYYGKDWWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrF2O4S/c1-24-14-9-11(4-6-16(14)26-18(20)21)13(22)5-3-10-7-12(19)17(23)15(8-10)25-2/h3-9,18,23H,1-2H3.
What are the key properties of 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]prop-2-en-1-one?
3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]prop-2-en-1-one has a molecular weight of 445.28 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 76878224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).