2-[4-[2-[[4-(dimethylamino)phenoxy]methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid

C21H25NO4S — CID 11349723

IUPAC2-[4-[2-[[4-(dimethylamino)phenoxy]methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
SMILESC=C(COc1ccc(N(C)C)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIInChI=1S/C21H25NO4S/c1-15(12-25-18-7-5-17(6-8-18)22(3)4)14-27-19-9-10-20(16(2)11-19)26-13-21(23)24/h5-11H,1,12-14H2,2-4H3,(H,23,24)
InChIKeyMFGAWLBHRBQWRV-UHFFFAOYSA-N
MW387.50 g/mol
LogP4.25
Rot. Bonds10

About 2-[4-[2-[[4-(dimethylamino)phenoxy]methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid

2-[4-[2-[[4-(dimethylamino)phenoxy]methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid (PubChem CID 11349723) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is 2-[4-[2-[[4-(dimethylamino)phenoxy]methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[[4-(dimethylamino)phenoxy]methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
PubChem CID11349723
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name2-[4-[2-[[4-(dimethylamino)phenoxy]methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
SMILESC=C(COc1ccc(N(C)C)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIInChI=1S/C21H25NO4S/c1-15(12-25-18-7-5-17(6-8-18)22(3)4)14-27-19-9-10-20(16(2)11-19)26-13-21(23)24/h5-11H,1,12-14H2,2-4H3,(H,23,24)
InChIKeyMFGAWLBHRBQWRV-UHFFFAOYSA-N
XLogP4.25
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[4-(dimethylamino)phenoxy]methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[2-[[4-(dimethylamino)phenoxy]methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid (CID 11349723) is 2-[4-[2-[[4-(dimethylamino)phenoxy]methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-[[4-(dimethylamino)phenoxy]methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-[[4-(dimethylamino)phenoxy]methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid is C=C(COc1ccc(N(C)C)cc1)CSc1ccc(OCC(=O)O)c(C)c1.
What is the InChIKey of 2-[4-[2-[[4-(dimethylamino)phenoxy]methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid?
The InChIKey is MFGAWLBHRBQWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-15(12-25-18-7-5-17(6-8-18)22(3)4)14-27-19-9-10-20(16(2)11-19)26-13-21(23)24/h5-11H,1,12-14H2,2-4H3,(H,23,24).
What are the key properties of 2-[4-[2-[[4-(dimethylamino)phenoxy]methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid?
2-[4-[2-[[4-(dimethylamino)phenoxy]methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid has a molecular weight of 387.50 g/mol, XLogP of 4.25, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[4-(dimethylamino)phenoxy]methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 11349723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).