3-phenylpropyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate

C20H22FNO3S — CID 55342034

IUPAC3-phenylpropyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
SMILESCC(SCC(=O)Nc1ccc(F)cc1)C(=O)OCCCc1ccccc1
InChIInChI=1S/C20H22FNO3S/c1-15(20(24)25-13-5-8-16-6-3-2-4-7-16)26-14-19(23)22-18-11-9-17(21)10-12-18/h2-4,6-7,9-12,15H,5,8,13-14H2,1H3,(H,22,23)
InChIKeyOCWQFHCDCNOIPH-UHFFFAOYSA-N
MW375.47 g/mol
LogP4.06
Rot. Bonds9

About 3-phenylpropyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate

3-phenylpropyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate (PubChem CID 55342034) has the molecular formula C20H22FNO3S and a molecular weight of 375.47 g/mol. Its IUPAC name is 3-phenylpropyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate.

Molecular Properties

Compound Name3-phenylpropyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
PubChem CID55342034
Molecular FormulaC20H22FNO3S
Molecular Weight375.47 g/mol
Exact Mass375.13
IUPAC Name3-phenylpropyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
SMILESCC(SCC(=O)Nc1ccc(F)cc1)C(=O)OCCCc1ccccc1
InChIInChI=1S/C20H22FNO3S/c1-15(20(24)25-13-5-8-16-6-3-2-4-7-16)26-14-19(23)22-18-11-9-17(21)10-12-18/h2-4,6-7,9-12,15H,5,8,13-14H2,1H3,(H,22,23)
InChIKeyOCWQFHCDCNOIPH-UHFFFAOYSA-N
XLogP4.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-phenylpropyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
The IUPAC name of 3-phenylpropyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate (CID 55342034) is 3-phenylpropyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate.
What is the SMILES notation for 3-phenylpropyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
The canonical SMILES for 3-phenylpropyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate is CC(SCC(=O)Nc1ccc(F)cc1)C(=O)OCCCc1ccccc1.
What is the InChIKey of 3-phenylpropyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
The InChIKey is OCWQFHCDCNOIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO3S/c1-15(20(24)25-13-5-8-16-6-3-2-4-7-16)26-14-19(23)22-18-11-9-17(21)10-12-18/h2-4,6-7,9-12,15H,5,8,13-14H2,1H3,(H,22,23).
What are the key properties of 3-phenylpropyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
3-phenylpropyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate has a molecular weight of 375.47 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate is sourced from PubChem (CID 55342034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).