(2-ethoxy-2-oxoethyl)sulfanyl 2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate

C18H17ClFNO6S — CID 54054161

IUPAC(2-ethoxy-2-oxoethyl)sulfanyl 2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate
SMILESCCOC(=O)CSOC(=O)C(C)Oc1ccc(Oc2ncc(Cl)cc2F)cc1
InChIInChI=1S/C18H17ClFNO6S/c1-3-24-16(22)10-28-27-18(23)11(2)25-13-4-6-14(7-5-13)26-17-15(20)8-12(19)9-21-17/h4-9,11H,3,10H2,1-2H3
InChIKeyLVBCTABQUIZCBA-UHFFFAOYSA-N
MW429.85 g/mol
LogP4.19
Rot. Bonds9

About (2-ethoxy-2-oxoethyl)sulfanyl 2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate

(2-ethoxy-2-oxoethyl)sulfanyl 2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate (PubChem CID 54054161) has the molecular formula C18H17ClFNO6S and a molecular weight of 429.85 g/mol. Its IUPAC name is (2-ethoxy-2-oxoethyl)sulfanyl 2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate.

Molecular Properties

Compound Name(2-ethoxy-2-oxoethyl)sulfanyl 2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate
PubChem CID54054161
Molecular FormulaC18H17ClFNO6S
Molecular Weight429.85 g/mol
Exact Mass429.04
IUPAC Name(2-ethoxy-2-oxoethyl)sulfanyl 2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate
SMILESCCOC(=O)CSOC(=O)C(C)Oc1ccc(Oc2ncc(Cl)cc2F)cc1
InChIInChI=1S/C18H17ClFNO6S/c1-3-24-16(22)10-28-27-18(23)11(2)25-13-4-6-14(7-5-13)26-17-15(20)8-12(19)9-21-17/h4-9,11H,3,10H2,1-2H3
InChIKeyLVBCTABQUIZCBA-UHFFFAOYSA-N
XLogP4.19
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.85
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2-ethoxy-2-oxoethyl)sulfanyl 2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate with MolForge

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Related Compounds

(2-butoxy-2-oxoethyl)sulfanyl 2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate
CID 54012610
CID 67929203
CID 67929203
2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate
CID 22590912
ethynyl 2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate
CID 139247839
ethyl 2-[4-[(3-chloro-5-methyl-2-pyridinyl)oxy]phenoxy]propanoate
CID 67661567
(2R)-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]-N-(2-fluorophenyl)-N-methylpropanamide
CID 155669175
(2R)-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]-N-(3-chloro-2-pyridinyl)-N-ethylpropanamide
CID 141423423
2-[4-[(3-amino-5-chloro-2-pyridinyl)oxy]phenoxy]propanoic acid
CID 11809022
(2R)-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide
CID 141423376
5-chloro-3-fluoro-2-(3-methyl-4-propan-2-ylphenoxy)pyridine
CID 79727500
(2R)-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoic acid;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate
CID 70138251
2-[4-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoic acid
CID 15592839

Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-2-oxoethyl)sulfanyl 2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate?
The IUPAC name of (2-ethoxy-2-oxoethyl)sulfanyl 2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate (CID 54054161) is (2-ethoxy-2-oxoethyl)sulfanyl 2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate.
What is the SMILES notation for (2-ethoxy-2-oxoethyl)sulfanyl 2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate?
The canonical SMILES for (2-ethoxy-2-oxoethyl)sulfanyl 2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate is CCOC(=O)CSOC(=O)C(C)Oc1ccc(Oc2ncc(Cl)cc2F)cc1.
What is the InChIKey of (2-ethoxy-2-oxoethyl)sulfanyl 2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate?
The InChIKey is LVBCTABQUIZCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFNO6S/c1-3-24-16(22)10-28-27-18(23)11(2)25-13-4-6-14(7-5-13)26-17-15(20)8-12(19)9-21-17/h4-9,11H,3,10H2,1-2H3.
What are the key properties of (2-ethoxy-2-oxoethyl)sulfanyl 2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate?
(2-ethoxy-2-oxoethyl)sulfanyl 2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate has a molecular weight of 429.85 g/mol, XLogP of 4.19, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-2-oxoethyl)sulfanyl 2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate is sourced from PubChem (CID 54054161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).