ethyl 4-[2-(diethylamino)-4-(2-iodosulfanylethynyl)phenoxy]butanoate

C18H24INO3S — CID 163273184

IUPACethyl 4-[2-(diethylamino)-4-(2-iodosulfanylethynyl)phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(C#CSI)cc1N(CC)CC
InChIInChI=1S/C18H24INO3S/c1-4-20(5-2)16-14-15(11-13-24-19)9-10-17(16)23-12-7-8-18(21)22-6-3/h9-10,14H,4-8,12H2,1-3H3
InChIKeyFGODKKHRVCZWBN-UHFFFAOYSA-N
MW461.37 g/mol
LogP4.65
Rot. Bonds9

About ethyl 4-[2-(diethylamino)-4-(2-iodosulfanylethynyl)phenoxy]butanoate

ethyl 4-[2-(diethylamino)-4-(2-iodosulfanylethynyl)phenoxy]butanoate (PubChem CID 163273184) has the molecular formula C18H24INO3S and a molecular weight of 461.37 g/mol. Its IUPAC name is ethyl 4-[2-(diethylamino)-4-(2-iodosulfanylethynyl)phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[2-(diethylamino)-4-(2-iodosulfanylethynyl)phenoxy]butanoate
PubChem CID163273184
Molecular FormulaC18H24INO3S
Molecular Weight461.37 g/mol
Exact Mass461.05
IUPAC Nameethyl 4-[2-(diethylamino)-4-(2-iodosulfanylethynyl)phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(C#CSI)cc1N(CC)CC
InChIInChI=1S/C18H24INO3S/c1-4-20(5-2)16-14-15(11-13-24-19)9-10-17(16)23-12-7-8-18(21)22-6-3/h9-10,14H,4-8,12H2,1-3H3
InChIKeyFGODKKHRVCZWBN-UHFFFAOYSA-N
XLogP4.65
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.37
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-(diethylamino)-4-(2-methylsulfanylethynyl)phenoxy]butanoic acid
CID 167045007
ethyl 4-[2-[ethyl(methyl)amino]-4-(2-trimethylsilylethynyl)phenoxy]butanoate
CID 170528615
ethyl 4-[4-(2-phenylethynyl)phenoxy]butanoate
CID 154694040
ethyl 4-[2-(diethylamino)-4-[2-[2-[[2-[2-[[4-[2-[3-(diethylamino)-4-(4-ethoxy-4-oxobutoxy)phenyl]ethynyl]-6-[ethoxy(methyl)phosphoryl]-2-pyridinyl]methylamino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]methyl]-6-[ethoxy(methyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]butanoate
CID 163273133
ethyl 4-(4,5-dicyano-2-methoxyphenoxy)butanoate
CID 100997472
2-[[4-[2-[4-(3-aminopropoxy)-3-(diethylamino)phenyl]ethynyl]-6-[[bis(carboxylatomethyl)amino]methyl]-2-pyridinyl]methyl-(carboxylatomethyl)amino]acetate
CID 170528619
ethyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 25286
methyl 4-(4-ethoxy-4-oxobutoxy)-3-methoxybenzoate
CID 164672797
ethyl 4-(2-amino-4-fluorophenoxy)butanoate
CID 19742044
ethyl 4-[4-[2-[4-[2-[4-[bis[4-[2-[4-[2-[4-(4-ethoxy-4-oxobutoxy)phenyl]ethynyl]phenyl]ethynyl]phenyl]phosphorylmethyl-[4-[2-[4-[2-[4-(4-ethoxy-4-oxobutoxy)phenyl]ethynyl]phenyl]ethynyl]phenyl]phosphoryl]phenyl]ethynyl]phenyl]ethynyl]phenoxy]butanoate
CID 139251225
ethyl 4-(4-butanoyl-2-methoxyphenoxy)butanoate
CID 68799318
ethyl 4-(N-ethyl-4-formyl-2,5-dimethoxyanilino)butanoate
CID 59839437

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(diethylamino)-4-(2-iodosulfanylethynyl)phenoxy]butanoate?
The IUPAC name of ethyl 4-[2-(diethylamino)-4-(2-iodosulfanylethynyl)phenoxy]butanoate (CID 163273184) is ethyl 4-[2-(diethylamino)-4-(2-iodosulfanylethynyl)phenoxy]butanoate.
What is the SMILES notation for ethyl 4-[2-(diethylamino)-4-(2-iodosulfanylethynyl)phenoxy]butanoate?
The canonical SMILES for ethyl 4-[2-(diethylamino)-4-(2-iodosulfanylethynyl)phenoxy]butanoate is CCOC(=O)CCCOc1ccc(C#CSI)cc1N(CC)CC.
What is the InChIKey of ethyl 4-[2-(diethylamino)-4-(2-iodosulfanylethynyl)phenoxy]butanoate?
The InChIKey is FGODKKHRVCZWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24INO3S/c1-4-20(5-2)16-14-15(11-13-24-19)9-10-17(16)23-12-7-8-18(21)22-6-3/h9-10,14H,4-8,12H2,1-3H3.
What are the key properties of ethyl 4-[2-(diethylamino)-4-(2-iodosulfanylethynyl)phenoxy]butanoate?
ethyl 4-[2-(diethylamino)-4-(2-iodosulfanylethynyl)phenoxy]butanoate has a molecular weight of 461.37 g/mol, XLogP of 4.65, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(diethylamino)-4-(2-iodosulfanylethynyl)phenoxy]butanoate is sourced from PubChem (CID 163273184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).