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

C20H21ClFNO6S — CID 54012610

IUPAC(2-butoxy-2-oxoethyl)sulfanyl 2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate
SMILESCCCCOC(=O)CSOC(=O)C(C)Oc1ccc(Oc2ncc(Cl)cc2F)cc1
InChIInChI=1S/C20H21ClFNO6S/c1-3-4-9-26-18(24)12-30-29-20(25)13(2)27-15-5-7-16(8-6-15)28-19-17(22)10-14(21)11-23-19/h5-8,10-11,13H,3-4,9,12H2,1-2H3
InChIKeyKTKNLUDVVHTDFK-UHFFFAOYSA-N
MW457.91 g/mol
LogP4.97
Rot. Bonds11

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

(2-butoxy-2-oxoethyl)sulfanyl 2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate (PubChem CID 54012610) has the molecular formula C20H21ClFNO6S and a molecular weight of 457.91 g/mol. Its IUPAC name is (2-butoxy-2-oxoethyl)sulfanyl 2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate.

Molecular Properties

Compound Name(2-butoxy-2-oxoethyl)sulfanyl 2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate
PubChem CID54012610
Molecular FormulaC20H21ClFNO6S
Molecular Weight457.91 g/mol
Exact Mass457.08
IUPAC Name(2-butoxy-2-oxoethyl)sulfanyl 2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate
SMILESCCCCOC(=O)CSOC(=O)C(C)Oc1ccc(Oc2ncc(Cl)cc2F)cc1
InChIInChI=1S/C20H21ClFNO6S/c1-3-4-9-26-18(24)12-30-29-20(25)13(2)27-15-5-7-16(8-6-15)28-19-17(22)10-14(21)11-23-19/h5-8,10-11,13H,3-4,9,12H2,1-2H3
InChIKeyKTKNLUDVVHTDFK-UHFFFAOYSA-N
XLogP4.97
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.91
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

(2-ethoxy-2-oxoethyl)sulfanyl 2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate
CID 54054161
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
(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
(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
ethyl 2-[4-[(3-chloro-5-methyl-2-pyridinyl)oxy]phenoxy]propanoate
CID 67661567
3-phenylmethoxypropyl 2-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]propanoate
CID 13132208
2-[4-[(3-amino-5-chloro-2-pyridinyl)oxy]phenoxy]propanoic acid
CID 11809022
[3-amino-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-4-pyridinyl] butanoate
CID 175585520
(2R)-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide
CID 141423376

Frequently Asked Questions

What is the IUPAC name of (2-butoxy-2-oxoethyl)sulfanyl 2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate?
The IUPAC name of (2-butoxy-2-oxoethyl)sulfanyl 2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate (CID 54012610) is (2-butoxy-2-oxoethyl)sulfanyl 2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate.
What is the SMILES notation for (2-butoxy-2-oxoethyl)sulfanyl 2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate?
The canonical SMILES for (2-butoxy-2-oxoethyl)sulfanyl 2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate is CCCCOC(=O)CSOC(=O)C(C)Oc1ccc(Oc2ncc(Cl)cc2F)cc1.
What is the InChIKey of (2-butoxy-2-oxoethyl)sulfanyl 2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate?
The InChIKey is KTKNLUDVVHTDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFNO6S/c1-3-4-9-26-18(24)12-30-29-20(25)13(2)27-15-5-7-16(8-6-15)28-19-17(22)10-14(21)11-23-19/h5-8,10-11,13H,3-4,9,12H2,1-2H3.
What are the key properties of (2-butoxy-2-oxoethyl)sulfanyl 2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate?
(2-butoxy-2-oxoethyl)sulfanyl 2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate has a molecular weight of 457.91 g/mol, XLogP of 4.97, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butoxy-2-oxoethyl)sulfanyl 2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate is sourced from PubChem (CID 54012610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).