(E)-3-(3,4-difluorophenyl)-1-(3-methoxy-4-methylsulfonylphenyl)prop-2-en-1-one

C17H14F2O4S — CID 48923127

IUPAC(E)-3-(3,4-difluorophenyl)-1-(3-methoxy-4-methylsulfonylphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2ccc(F)c(F)c2)ccc1S(C)(=O)=O
InChIInChI=1S/C17H14F2O4S/c1-23-16-10-12(5-8-17(16)24(2,21)22)15(20)7-4-11-3-6-13(18)14(19)9-11/h3-10H,1-2H3/b7-4+
InChIKeyQLQBZRWUFITLPU-QPJJXVBHSA-N
MW352.36 g/mol
LogP3.27
Rot. Bonds5

About (E)-3-(3,4-difluorophenyl)-1-(3-methoxy-4-methylsulfonylphenyl)prop-2-en-1-one

(E)-3-(3,4-difluorophenyl)-1-(3-methoxy-4-methylsulfonylphenyl)prop-2-en-1-one (PubChem CID 48923127) has the molecular formula C17H14F2O4S and a molecular weight of 352.36 g/mol. Its IUPAC name is (E)-3-(3,4-difluorophenyl)-1-(3-methoxy-4-methylsulfonylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-difluorophenyl)-1-(3-methoxy-4-methylsulfonylphenyl)prop-2-en-1-one
PubChem CID48923127
Molecular FormulaC17H14F2O4S
Molecular Weight352.36 g/mol
Exact Mass352.06
IUPAC Name(E)-3-(3,4-difluorophenyl)-1-(3-methoxy-4-methylsulfonylphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2ccc(F)c(F)c2)ccc1S(C)(=O)=O
InChIInChI=1S/C17H14F2O4S/c1-23-16-10-12(5-8-17(16)24(2,21)22)15(20)7-4-11-3-6-13(18)14(19)9-11/h3-10H,1-2H3/b7-4+
InChIKeyQLQBZRWUFITLPU-QPJJXVBHSA-N
XLogP3.27
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-difluorophenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one
CID 75923429
3-(3,4-difluorophenyl)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-en-1-one
CID 75891151
(E)-3-(3-ethoxyphenyl)-1-(3-methoxy-4-methylsulfonylphenyl)prop-2-en-1-one
CID 48923058
1-(3,4-difluorophenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-en-1-one
CID 75849622
(E)-1-(3-fluoro-4-methoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 24895134
1-(3-fluoro-4-methylsulfonylphenyl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 71873609
3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 76862912
(E)-1-(3,4-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 7947772
[4-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]phenyl]boronic acid
CID 10379336
(E)-1-(4-fluorophenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 8856159
1-(2,5-dimethoxy-4-methylsulfonylphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 66871241
3-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 4811069

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-difluorophenyl)-1-(3-methoxy-4-methylsulfonylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-difluorophenyl)-1-(3-methoxy-4-methylsulfonylphenyl)prop-2-en-1-one (CID 48923127) is (E)-3-(3,4-difluorophenyl)-1-(3-methoxy-4-methylsulfonylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-difluorophenyl)-1-(3-methoxy-4-methylsulfonylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-difluorophenyl)-1-(3-methoxy-4-methylsulfonylphenyl)prop-2-en-1-one is COc1cc(C(=O)/C=C/c2ccc(F)c(F)c2)ccc1S(C)(=O)=O.
What is the InChIKey of (E)-3-(3,4-difluorophenyl)-1-(3-methoxy-4-methylsulfonylphenyl)prop-2-en-1-one?
The InChIKey is QLQBZRWUFITLPU-QPJJXVBHSA-N. The full InChI is InChI=1S/C17H14F2O4S/c1-23-16-10-12(5-8-17(16)24(2,21)22)15(20)7-4-11-3-6-13(18)14(19)9-11/h3-10H,1-2H3/b7-4+.
What are the key properties of (E)-3-(3,4-difluorophenyl)-1-(3-methoxy-4-methylsulfonylphenyl)prop-2-en-1-one?
(E)-3-(3,4-difluorophenyl)-1-(3-methoxy-4-methylsulfonylphenyl)prop-2-en-1-one has a molecular weight of 352.36 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-difluorophenyl)-1-(3-methoxy-4-methylsulfonylphenyl)prop-2-en-1-one is sourced from PubChem (CID 48923127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).