ethyl 5-fluoro-2-[4-(3-methoxy-N-methylanilino)-4-oxobutyl]sulfanylbenzoate

C21H24FNO4S — CID 66679887

IUPACethyl 5-fluoro-2-[4-(3-methoxy-N-methylanilino)-4-oxobutyl]sulfanylbenzoate
SMILESCCOC(=O)c1cc(F)ccc1SCCCC(=O)N(C)c1cccc(OC)c1
InChIInChI=1S/C21H24FNO4S/c1-4-27-21(25)18-13-15(22)10-11-19(18)28-12-6-9-20(24)23(2)16-7-5-8-17(14-16)26-3/h5,7-8,10-11,13-14H,4,6,9,12H2,1-3H3
InChIKeyDCZATPONSKHFOL-UHFFFAOYSA-N
MW405.49 g/mol
LogP4.55
Rot. Bonds9

About ethyl 5-fluoro-2-[4-(3-methoxy-N-methylanilino)-4-oxobutyl]sulfanylbenzoate

ethyl 5-fluoro-2-[4-(3-methoxy-N-methylanilino)-4-oxobutyl]sulfanylbenzoate (PubChem CID 66679887) has the molecular formula C21H24FNO4S and a molecular weight of 405.49 g/mol. Its IUPAC name is ethyl 5-fluoro-2-[4-(3-methoxy-N-methylanilino)-4-oxobutyl]sulfanylbenzoate.

Molecular Properties

Compound Nameethyl 5-fluoro-2-[4-(3-methoxy-N-methylanilino)-4-oxobutyl]sulfanylbenzoate
PubChem CID66679887
Molecular FormulaC21H24FNO4S
Molecular Weight405.49 g/mol
Exact Mass405.14
IUPAC Nameethyl 5-fluoro-2-[4-(3-methoxy-N-methylanilino)-4-oxobutyl]sulfanylbenzoate
SMILESCCOC(=O)c1cc(F)ccc1SCCCC(=O)N(C)c1cccc(OC)c1
InChIInChI=1S/C21H24FNO4S/c1-4-27-21(25)18-13-15(22)10-11-19(18)28-12-6-9-20(24)23(2)16-7-5-8-17(14-16)26-3/h5,7-8,10-11,13-14H,4,6,9,12H2,1-3H3
InChIKeyDCZATPONSKHFOL-UHFFFAOYSA-N
XLogP4.55
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-fluoro-2-[4-(3-methoxy-N-methylanilino)-4-oxobutyl]sulfanylbenzoate?
The IUPAC name of ethyl 5-fluoro-2-[4-(3-methoxy-N-methylanilino)-4-oxobutyl]sulfanylbenzoate (CID 66679887) is ethyl 5-fluoro-2-[4-(3-methoxy-N-methylanilino)-4-oxobutyl]sulfanylbenzoate.
What is the SMILES notation for ethyl 5-fluoro-2-[4-(3-methoxy-N-methylanilino)-4-oxobutyl]sulfanylbenzoate?
The canonical SMILES for ethyl 5-fluoro-2-[4-(3-methoxy-N-methylanilino)-4-oxobutyl]sulfanylbenzoate is CCOC(=O)c1cc(F)ccc1SCCCC(=O)N(C)c1cccc(OC)c1.
What is the InChIKey of ethyl 5-fluoro-2-[4-(3-methoxy-N-methylanilino)-4-oxobutyl]sulfanylbenzoate?
The InChIKey is DCZATPONSKHFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO4S/c1-4-27-21(25)18-13-15(22)10-11-19(18)28-12-6-9-20(24)23(2)16-7-5-8-17(14-16)26-3/h5,7-8,10-11,13-14H,4,6,9,12H2,1-3H3.
What are the key properties of ethyl 5-fluoro-2-[4-(3-methoxy-N-methylanilino)-4-oxobutyl]sulfanylbenzoate?
ethyl 5-fluoro-2-[4-(3-methoxy-N-methylanilino)-4-oxobutyl]sulfanylbenzoate has a molecular weight of 405.49 g/mol, XLogP of 4.55, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-fluoro-2-[4-(3-methoxy-N-methylanilino)-4-oxobutyl]sulfanylbenzoate is sourced from PubChem (CID 66679887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).