5-methoxy-2,3-dimethyl-4-[3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]-6-(trifluoromethyl)benzoic acid

C21H19F3O4S — CID 87603827

IUPAC5-methoxy-2,3-dimethyl-4-[3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]-6-(trifluoromethyl)benzoic acid
SMILESCOc1c(C=CC(=O)c2ccc(SC)cc2)c(C)c(C)c(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C21H19F3O4S/c1-11-12(2)17(20(26)27)18(21(22,23)24)19(28-3)15(11)9-10-16(25)13-5-7-14(29-4)8-6-13/h5-10H,1-4H3,(H,26,27)
InChIKeyGLZBCSRQDKSSHS-UHFFFAOYSA-N
MW424.44 g/mol
LogP5.65
Rot. Bonds6

About 5-methoxy-2,3-dimethyl-4-[3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]-6-(trifluoromethyl)benzoic acid

5-methoxy-2,3-dimethyl-4-[3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]-6-(trifluoromethyl)benzoic acid (PubChem CID 87603827) has the molecular formula C21H19F3O4S and a molecular weight of 424.44 g/mol. Its IUPAC name is 5-methoxy-2,3-dimethyl-4-[3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]-6-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name5-methoxy-2,3-dimethyl-4-[3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]-6-(trifluoromethyl)benzoic acid
PubChem CID87603827
Molecular FormulaC21H19F3O4S
Molecular Weight424.44 g/mol
Exact Mass424.10
IUPAC Name5-methoxy-2,3-dimethyl-4-[3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]-6-(trifluoromethyl)benzoic acid
SMILESCOc1c(C=CC(=O)c2ccc(SC)cc2)c(C)c(C)c(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C21H19F3O4S/c1-11-12(2)17(20(26)27)18(21(22,23)24)19(28-3)15(11)9-10-16(25)13-5-7-14(29-4)8-6-13/h5-10H,1-4H3,(H,26,27)
InChIKeyGLZBCSRQDKSSHS-UHFFFAOYSA-N
XLogP5.65
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.44
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]-2-cyclohexyl-3-methoxy-5,6-dimethylbenzoic acid
CID 87603829
3-(2,3-dimethoxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 70557139
(E)-1,3-bis(4-methylsulfanylphenyl)prop-2-en-1-one
CID 5378556
3-[2-methoxy-3,5-dimethyl-6-(2-oxoethenoxy)-4-(propan-2-yloxymethyl)phenyl]-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 175559678
(E)-3-(4-methylsulfanylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 5379263
(E)-1-(4-chlorophenyl)-3-(2,3,5,6-tetrafluoro-4-methoxyphenyl)prop-2-en-1-one
CID 102199778
(E)-1-(4-methylsulfanylphenyl)-3-(3,4,5-trifluorophenyl)prop-2-en-1-one
CID 19824628
(E)-3-(furan-2-yl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 11842503
2-methyl-2-[4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]sulfanylpropanoic acid
CID 10317192
4-[3-[4-methoxy-3-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid
CID 152742745
1-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 625655
3-(3-hydroxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 67828159

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2,3-dimethyl-4-[3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]-6-(trifluoromethyl)benzoic acid?
The IUPAC name of 5-methoxy-2,3-dimethyl-4-[3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]-6-(trifluoromethyl)benzoic acid (CID 87603827) is 5-methoxy-2,3-dimethyl-4-[3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]-6-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 5-methoxy-2,3-dimethyl-4-[3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]-6-(trifluoromethyl)benzoic acid?
The canonical SMILES for 5-methoxy-2,3-dimethyl-4-[3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]-6-(trifluoromethyl)benzoic acid is COc1c(C=CC(=O)c2ccc(SC)cc2)c(C)c(C)c(C(=O)O)c1C(F)(F)F.
What is the InChIKey of 5-methoxy-2,3-dimethyl-4-[3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]-6-(trifluoromethyl)benzoic acid?
The InChIKey is GLZBCSRQDKSSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3O4S/c1-11-12(2)17(20(26)27)18(21(22,23)24)19(28-3)15(11)9-10-16(25)13-5-7-14(29-4)8-6-13/h5-10H,1-4H3,(H,26,27).
What are the key properties of 5-methoxy-2,3-dimethyl-4-[3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]-6-(trifluoromethyl)benzoic acid?
5-methoxy-2,3-dimethyl-4-[3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]-6-(trifluoromethyl)benzoic acid has a molecular weight of 424.44 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2,3-dimethyl-4-[3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]-6-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 87603827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).