ethynyl 2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate

C16H11ClFNO4 — CID 139247839

IUPACethynyl 2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate
SMILESC#COC(=O)C(C)Oc1ccc(Oc2ncc(Cl)cc2F)cc1
InChIInChI=1S/C16H11ClFNO4/c1-3-21-16(20)10(2)22-12-4-6-13(7-5-12)23-15-14(18)8-11(17)9-19-15/h1,4-10H,2H3
InChIKeySGOUGEBDUOFYTO-UHFFFAOYSA-N
MW335.72 g/mol
LogP3.57
Rot. Bonds5

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

ethynyl 2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate (PubChem CID 139247839) has the molecular formula C16H11ClFNO4 and a molecular weight of 335.72 g/mol. Its IUPAC name is ethynyl 2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate.

Molecular Properties

Compound Nameethynyl 2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate
PubChem CID139247839
Molecular FormulaC16H11ClFNO4
Molecular Weight335.72 g/mol
Exact Mass335.04
IUPAC Nameethynyl 2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate
SMILESC#COC(=O)C(C)Oc1ccc(Oc2ncc(Cl)cc2F)cc1
InChIInChI=1S/C16H11ClFNO4/c1-3-21-16(20)10(2)22-12-4-6-13(7-5-12)23-15-14(18)8-11(17)9-19-15/h1,4-10H,2H3
InChIKeySGOUGEBDUOFYTO-UHFFFAOYSA-N
XLogP3.57
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.72
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 67929203
CID 67929203
2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate
CID 22590912
(2-ethoxy-2-oxoethyl)sulfanyl 2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate
CID 54054161
(2-butoxy-2-oxoethyl)sulfanyl 2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate
CID 54012610
(2R)-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]-N-(2-fluorophenyl)-N-methylpropanamide
CID 155669175
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-(3-chloro-2-pyridinyl)-N-ethylpropanamide
CID 141423423
(2R)-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide
CID 141423376
2-[4-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoic acid
CID 15592839
5-chloro-3-fluoro-2-(3-methyl-4-propan-2-ylphenoxy)pyridine
CID 79727500
2-chloro-5-[(5-chloro-3-fluoro-2-pyridinyl)oxy]benzoic acid
CID 106502943
2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]-N-(6-cyano-5-nitro-2-pyridinyl)-N-ethylpropanamide
CID 141423385

Frequently Asked Questions

What is the IUPAC name of ethynyl 2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate?
The IUPAC name of ethynyl 2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate (CID 139247839) is ethynyl 2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate.
What is the SMILES notation for ethynyl 2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate?
The canonical SMILES for ethynyl 2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate is C#COC(=O)C(C)Oc1ccc(Oc2ncc(Cl)cc2F)cc1.
What is the InChIKey of ethynyl 2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate?
The InChIKey is SGOUGEBDUOFYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFNO4/c1-3-21-16(20)10(2)22-12-4-6-13(7-5-12)23-15-14(18)8-11(17)9-19-15/h1,4-10H,2H3.
What are the key properties of ethynyl 2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate?
ethynyl 2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate has a molecular weight of 335.72 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethynyl 2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate is sourced from PubChem (CID 139247839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).