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

C23H29NO4S — CID 174510220

IUPAC2-[4-[2-[[4-(dimethylamino)phenoxy]methyl]prop-2-enylsulfanyl]-2-methylphenoxy]ethyl acetate
SMILESC=C(COc1ccc(N(C)C)cc1)CSc1ccc(OCCOC(C)=O)c(C)c1
InChIInChI=1S/C23H29NO4S/c1-17(15-28-21-8-6-20(7-9-21)24(4)5)16-29-22-10-11-23(18(2)14-22)27-13-12-26-19(3)25/h6-11,14H,1,12-13,15-16H2,2-5H3
InChIKeyIEUWQOJHZOIQKU-UHFFFAOYSA-N
MW415.56 g/mol
LogP4.73
Rot. Bonds11

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

2-[4-[2-[[4-(dimethylamino)phenoxy]methyl]prop-2-enylsulfanyl]-2-methylphenoxy]ethyl acetate (PubChem CID 174510220) has the molecular formula C23H29NO4S and a molecular weight of 415.56 g/mol. Its IUPAC name is 2-[4-[2-[[4-(dimethylamino)phenoxy]methyl]prop-2-enylsulfanyl]-2-methylphenoxy]ethyl acetate.

Molecular Properties

Compound Name2-[4-[2-[[4-(dimethylamino)phenoxy]methyl]prop-2-enylsulfanyl]-2-methylphenoxy]ethyl acetate
PubChem CID174510220
Molecular FormulaC23H29NO4S
Molecular Weight415.56 g/mol
Exact Mass415.18
IUPAC Name2-[4-[2-[[4-(dimethylamino)phenoxy]methyl]prop-2-enylsulfanyl]-2-methylphenoxy]ethyl acetate
SMILESC=C(COc1ccc(N(C)C)cc1)CSc1ccc(OCCOC(C)=O)c(C)c1
InChIInChI=1S/C23H29NO4S/c1-17(15-28-21-8-6-20(7-9-21)24(4)5)16-29-22-10-11-23(18(2)14-22)27-13-12-26-19(3)25/h6-11,14H,1,12-13,15-16H2,2-5H3
InChIKeyIEUWQOJHZOIQKU-UHFFFAOYSA-N
XLogP4.73
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 54.73
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-[[4-(dimethylamino)phenoxy]methyl]prop-2-enylsulfanyl]-2-methylphenoxy]ethyl acetate
CID 174510221
CID 58534126
CID 58534126
ethyl [2-methyl-4-[2-(phenoxymethyl)prop-2-enylsulfanyl]phenyl] carbonate
CID 59141105
1-methoxy-2-methyl-4-[2-(phenoxymethyl)prop-2-enylsulfanyl]benzene
CID 70657639
1,2-dichloro-4-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]prop-2-enoxy]benzene
CID 70657654
1-chloro-4-[2-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]prop-2-enoxy]-2-(trifluoromethyl)benzene
CID 58534144
1-(4-ethoxy-3-methylphenyl)sulfanyl-3-(4-methylphenoxy)propan-2-one
CID 70658547
2-[4-[4-(2-acetyloxyethylsulfanyl)phenoxy]phenyl]sulfanylethyl acetate
CID 3091140
carbanide;dichloromethane;ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate;ethyl 2-[2-methyl-4-[2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-enylsulfanyl]phenoxy]acetate;2-methylidenepropane-1,3-diol;2-[2-methyl-4-[2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-enylsulfanyl]phenoxy]acetic acid;4-(trifluoromethoxy)phenol;bis(2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-en-1-ol)
CID 160572510
2,4-dichloro-1-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]prop-2-enoxy]benzene
CID 70657643
2-[4-(2-acetyloxyethoxy)-3-aminophenoxy]ethyl acetate
CID 22708942
carbon dioxide;4-[3,3-difluoro-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanyl-2-methyl-1-propoxybenzene
CID 159491499

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[4-(dimethylamino)phenoxy]methyl]prop-2-enylsulfanyl]-2-methylphenoxy]ethyl acetate?
The IUPAC name of 2-[4-[2-[[4-(dimethylamino)phenoxy]methyl]prop-2-enylsulfanyl]-2-methylphenoxy]ethyl acetate (CID 174510220) is 2-[4-[2-[[4-(dimethylamino)phenoxy]methyl]prop-2-enylsulfanyl]-2-methylphenoxy]ethyl acetate.
What is the SMILES notation for 2-[4-[2-[[4-(dimethylamino)phenoxy]methyl]prop-2-enylsulfanyl]-2-methylphenoxy]ethyl acetate?
The canonical SMILES for 2-[4-[2-[[4-(dimethylamino)phenoxy]methyl]prop-2-enylsulfanyl]-2-methylphenoxy]ethyl acetate is C=C(COc1ccc(N(C)C)cc1)CSc1ccc(OCCOC(C)=O)c(C)c1.
What is the InChIKey of 2-[4-[2-[[4-(dimethylamino)phenoxy]methyl]prop-2-enylsulfanyl]-2-methylphenoxy]ethyl acetate?
The InChIKey is IEUWQOJHZOIQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO4S/c1-17(15-28-21-8-6-20(7-9-21)24(4)5)16-29-22-10-11-23(18(2)14-22)27-13-12-26-19(3)25/h6-11,14H,1,12-13,15-16H2,2-5H3.
What are the key properties of 2-[4-[2-[[4-(dimethylamino)phenoxy]methyl]prop-2-enylsulfanyl]-2-methylphenoxy]ethyl acetate?
2-[4-[2-[[4-(dimethylamino)phenoxy]methyl]prop-2-enylsulfanyl]-2-methylphenoxy]ethyl acetate has a molecular weight of 415.56 g/mol, XLogP of 4.73, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[4-(dimethylamino)phenoxy]methyl]prop-2-enylsulfanyl]-2-methylphenoxy]ethyl acetate is sourced from PubChem (CID 174510220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).