1-[4-[2-[[4-(dimethylamino)phenoxy]methyl]prop-2-enylsulfanyl]-2-methylphenoxy]ethyl acetate

C23H29NO4S — CID 174510221

IUPAC1-[4-[2-[[4-(dimethylamino)phenoxy]methyl]prop-2-enylsulfanyl]-2-methylphenoxy]ethyl acetate
SMILESC=C(COc1ccc(N(C)C)cc1)CSc1ccc(OC(C)OC(C)=O)c(C)c1
InChIInChI=1S/C23H29NO4S/c1-16(14-26-21-9-7-20(8-10-21)24(5)6)15-29-22-11-12-23(17(2)13-22)28-19(4)27-18(3)25/h7-13,19H,1,14-15H2,2-6H3
InChIKeyGWUIAQQBRFUETC-UHFFFAOYSA-N
MW415.56 g/mol
LogP5.08
Rot. Bonds10

About 1-[4-[2-[[4-(dimethylamino)phenoxy]methyl]prop-2-enylsulfanyl]-2-methylphenoxy]ethyl acetate

1-[4-[2-[[4-(dimethylamino)phenoxy]methyl]prop-2-enylsulfanyl]-2-methylphenoxy]ethyl acetate (PubChem CID 174510221) has the molecular formula C23H29NO4S and a molecular weight of 415.56 g/mol. Its IUPAC name is 1-[4-[2-[[4-(dimethylamino)phenoxy]methyl]prop-2-enylsulfanyl]-2-methylphenoxy]ethyl acetate.

Molecular Properties

Compound Name1-[4-[2-[[4-(dimethylamino)phenoxy]methyl]prop-2-enylsulfanyl]-2-methylphenoxy]ethyl acetate
PubChem CID174510221
Molecular FormulaC23H29NO4S
Molecular Weight415.56 g/mol
Exact Mass415.18
IUPAC Name1-[4-[2-[[4-(dimethylamino)phenoxy]methyl]prop-2-enylsulfanyl]-2-methylphenoxy]ethyl acetate
SMILESC=C(COc1ccc(N(C)C)cc1)CSc1ccc(OC(C)OC(C)=O)c(C)c1
InChIInChI=1S/C23H29NO4S/c1-16(14-26-21-9-7-20(8-10-21)24(5)6)15-29-22-11-12-23(17(2)13-22)28-19(4)27-18(3)25/h7-13,19H,1,14-15H2,2-6H3
InChIKeyGWUIAQQBRFUETC-UHFFFAOYSA-N
XLogP5.08
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.56
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[4-(dimethylamino)phenoxy]methyl]prop-2-enylsulfanyl]-2-methylphenoxy]ethyl acetate?
The IUPAC name of 1-[4-[2-[[4-(dimethylamino)phenoxy]methyl]prop-2-enylsulfanyl]-2-methylphenoxy]ethyl acetate (CID 174510221) is 1-[4-[2-[[4-(dimethylamino)phenoxy]methyl]prop-2-enylsulfanyl]-2-methylphenoxy]ethyl acetate.
What is the SMILES notation for 1-[4-[2-[[4-(dimethylamino)phenoxy]methyl]prop-2-enylsulfanyl]-2-methylphenoxy]ethyl acetate?
The canonical SMILES for 1-[4-[2-[[4-(dimethylamino)phenoxy]methyl]prop-2-enylsulfanyl]-2-methylphenoxy]ethyl acetate is C=C(COc1ccc(N(C)C)cc1)CSc1ccc(OC(C)OC(C)=O)c(C)c1.
What is the InChIKey of 1-[4-[2-[[4-(dimethylamino)phenoxy]methyl]prop-2-enylsulfanyl]-2-methylphenoxy]ethyl acetate?
The InChIKey is GWUIAQQBRFUETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO4S/c1-16(14-26-21-9-7-20(8-10-21)24(5)6)15-29-22-11-12-23(17(2)13-22)28-19(4)27-18(3)25/h7-13,19H,1,14-15H2,2-6H3.
What are the key properties of 1-[4-[2-[[4-(dimethylamino)phenoxy]methyl]prop-2-enylsulfanyl]-2-methylphenoxy]ethyl acetate?
1-[4-[2-[[4-(dimethylamino)phenoxy]methyl]prop-2-enylsulfanyl]-2-methylphenoxy]ethyl acetate has a molecular weight of 415.56 g/mol, XLogP of 5.08, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[[4-(dimethylamino)phenoxy]methyl]prop-2-enylsulfanyl]-2-methylphenoxy]ethyl acetate is sourced from PubChem (CID 174510221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).