2-[4-chloro-2-[2-(2-fluorophenyl)ethynyl]phenoxy]acetic acid

C16H10ClFO3 — CID 46865763

IUPAC2-[4-chloro-2-[2-(2-fluorophenyl)ethynyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1C#Cc1ccccc1F
InChIInChI=1S/C16H10ClFO3/c17-13-7-8-15(21-10-16(19)20)12(9-13)6-5-11-3-1-2-4-14(11)18/h1-4,7-9H,10H2,(H,19,20)
InChIKeyDHLREDDYCCSATA-UHFFFAOYSA-N
MW304.70 g/mol
LogP3.34
Rot. Bonds3

About 2-[4-chloro-2-[2-(2-fluorophenyl)ethynyl]phenoxy]acetic acid

2-[4-chloro-2-[2-(2-fluorophenyl)ethynyl]phenoxy]acetic acid (PubChem CID 46865763) has the molecular formula C16H10ClFO3 and a molecular weight of 304.70 g/mol. Its IUPAC name is 2-[4-chloro-2-[2-(2-fluorophenyl)ethynyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[2-(2-fluorophenyl)ethynyl]phenoxy]acetic acid
PubChem CID46865763
Molecular FormulaC16H10ClFO3
Molecular Weight304.70 g/mol
Exact Mass304.03
IUPAC Name2-[4-chloro-2-[2-(2-fluorophenyl)ethynyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1C#Cc1ccccc1F
InChIInChI=1S/C16H10ClFO3/c17-13-7-8-15(21-10-16(19)20)12(9-13)6-5-11-3-1-2-4-14(11)18/h1-4,7-9H,10H2,(H,19,20)
InChIKeyDHLREDDYCCSATA-UHFFFAOYSA-N
XLogP3.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.70
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Mecoprop
CID 7153
(4-chloro-2-Methylphenoxy)acetic acid
CID 7204
Mecoprop-P
CID 185588
Cloxyfonac
CID 22883
MCPA-sodium
CID 2724048
MCPA-2-ethylhexyl
CID 93128
Mecoprop-potassium
CID 23684575
(4-Chloro-2-methylphenoxy)acetic acid isooctyl ester
CID 33540
MCPA methyl ester
CID 17089
4-Chloro-2-methylphenoxyacetic acid ethyl ester
CID 17603
(2S)-2-(4-chlorophenoxy)-3-phenylpropanoic acid
CID 11460087
2-(4-Chloro-2-cyclohexylphenoxy)acetic acid
CID 230826

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[2-(2-fluorophenyl)ethynyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[2-(2-fluorophenyl)ethynyl]phenoxy]acetic acid (CID 46865763) is 2-[4-chloro-2-[2-(2-fluorophenyl)ethynyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[2-(2-fluorophenyl)ethynyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[2-(2-fluorophenyl)ethynyl]phenoxy]acetic acid is O=C(O)COc1ccc(Cl)cc1C#Cc1ccccc1F.
What is the InChIKey of 2-[4-chloro-2-[2-(2-fluorophenyl)ethynyl]phenoxy]acetic acid?
The InChIKey is DHLREDDYCCSATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClFO3/c17-13-7-8-15(21-10-16(19)20)12(9-13)6-5-11-3-1-2-4-14(11)18/h1-4,7-9H,10H2,(H,19,20).
What are the key properties of 2-[4-chloro-2-[2-(2-fluorophenyl)ethynyl]phenoxy]acetic acid?
2-[4-chloro-2-[2-(2-fluorophenyl)ethynyl]phenoxy]acetic acid has a molecular weight of 304.70 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[2-(2-fluorophenyl)ethynyl]phenoxy]acetic acid is sourced from PubChem (CID 46865763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).