6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxy-3-fluoro-2-(phenylsulfanylmethyl)benzoic acid

C19H17FO6S — CID 70182125

IUPAC6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxy-3-fluoro-2-(phenylsulfanylmethyl)benzoic acid
SMILESCOC=C(Oc1ccc(F)c(CSc2ccccc2)c1C(=O)O)C(=O)OC
InChIInChI=1S/C19H17FO6S/c1-24-10-16(19(23)25-2)26-15-9-8-14(20)13(17(15)18(21)22)11-27-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3,(H,21,22)
InChIKeyCECXWHGAPIWXMM-UHFFFAOYSA-N
MW392.40 g/mol
LogP3.86
Rot. Bonds8

About 6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxy-3-fluoro-2-(phenylsulfanylmethyl)benzoic acid

6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxy-3-fluoro-2-(phenylsulfanylmethyl)benzoic acid (PubChem CID 70182125) has the molecular formula C19H17FO6S and a molecular weight of 392.40 g/mol. Its IUPAC name is 6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxy-3-fluoro-2-(phenylsulfanylmethyl)benzoic acid.

Molecular Properties

Compound Name6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxy-3-fluoro-2-(phenylsulfanylmethyl)benzoic acid
PubChem CID70182125
Molecular FormulaC19H17FO6S
Molecular Weight392.40 g/mol
Exact Mass392.07
IUPAC Name6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxy-3-fluoro-2-(phenylsulfanylmethyl)benzoic acid
SMILESCOC=C(Oc1ccc(F)c(CSc2ccccc2)c1C(=O)O)C(=O)OC
InChIInChI=1S/C19H17FO6S/c1-24-10-16(19(23)25-2)26-15-9-8-14(20)13(17(15)18(21)22)11-27-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3,(H,21,22)
InChIKeyCECXWHGAPIWXMM-UHFFFAOYSA-N
XLogP3.86
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxy-3-fluoro-2-(phenylsulfanylmethyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxy-3-fluoro-2-(phenylsulfanylmethyl)benzoic acid?
The IUPAC name of 6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxy-3-fluoro-2-(phenylsulfanylmethyl)benzoic acid (CID 70182125) is 6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxy-3-fluoro-2-(phenylsulfanylmethyl)benzoic acid.
What is the SMILES notation for 6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxy-3-fluoro-2-(phenylsulfanylmethyl)benzoic acid?
The canonical SMILES for 6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxy-3-fluoro-2-(phenylsulfanylmethyl)benzoic acid is COC=C(Oc1ccc(F)c(CSc2ccccc2)c1C(=O)O)C(=O)OC.
What is the InChIKey of 6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxy-3-fluoro-2-(phenylsulfanylmethyl)benzoic acid?
The InChIKey is CECXWHGAPIWXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FO6S/c1-24-10-16(19(23)25-2)26-15-9-8-14(20)13(17(15)18(21)22)11-27-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3,(H,21,22).
What are the key properties of 6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxy-3-fluoro-2-(phenylsulfanylmethyl)benzoic acid?
6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxy-3-fluoro-2-(phenylsulfanylmethyl)benzoic acid has a molecular weight of 392.40 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxy-3-fluoro-2-(phenylsulfanylmethyl)benzoic acid is sourced from PubChem (CID 70182125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).