2-[4-chloro-2-[2-[2-fluoro-5-(methoxymethyl)phenyl]ethynyl]phenoxy]acetic acid

C18H14ClFO4 — CID 46866072

IUPAC2-[4-chloro-2-[2-[2-fluoro-5-(methoxymethyl)phenyl]ethynyl]phenoxy]acetic acid
SMILESCOCc1ccc(F)c(C#Cc2cc(Cl)ccc2OCC(=O)O)c1
InChIInChI=1S/C18H14ClFO4/c1-23-10-12-2-6-16(20)13(8-12)3-4-14-9-15(19)5-7-17(14)24-11-18(21)22/h2,5-9H,10-11H2,1H3,(H,21,22)
InChIKeyLRQCETAMAMSJEL-UHFFFAOYSA-N
MW348.76 g/mol
LogP3.49
Rot. Bonds5

About 2-[4-chloro-2-[2-[2-fluoro-5-(methoxymethyl)phenyl]ethynyl]phenoxy]acetic acid

2-[4-chloro-2-[2-[2-fluoro-5-(methoxymethyl)phenyl]ethynyl]phenoxy]acetic acid (PubChem CID 46866072) has the molecular formula C18H14ClFO4 and a molecular weight of 348.76 g/mol. Its IUPAC name is 2-[4-chloro-2-[2-[2-fluoro-5-(methoxymethyl)phenyl]ethynyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[2-[2-fluoro-5-(methoxymethyl)phenyl]ethynyl]phenoxy]acetic acid
PubChem CID46866072
Molecular FormulaC18H14ClFO4
Molecular Weight348.76 g/mol
Exact Mass348.06
IUPAC Name2-[4-chloro-2-[2-[2-fluoro-5-(methoxymethyl)phenyl]ethynyl]phenoxy]acetic acid
SMILESCOCc1ccc(F)c(C#Cc2cc(Cl)ccc2OCC(=O)O)c1
InChIInChI=1S/C18H14ClFO4/c1-23-10-12-2-6-16(20)13(8-12)3-4-14-9-15(19)5-7-17(14)24-11-18(21)22/h2,5-9H,10-11H2,1H3,(H,21,22)
InChIKeyLRQCETAMAMSJEL-UHFFFAOYSA-N
XLogP3.49
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.76
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
(4-Chloro-2-methylphenoxy)acetic acid isooctyl ester
CID 33540
MCPA methyl ester
CID 17089
4-Chloro-2-methylphenoxyacetic acid ethyl ester
CID 17603
2-(4-Chloro-2-cyclohexylphenoxy)acetic acid
CID 230826
2-(4-Chloro-2-cycloheptylphenoxy)acetic acid
CID 11514705
2-(4-Chloro-2-cyclopentylphenoxy)acetic acid
CID 44441193

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[2-[2-fluoro-5-(methoxymethyl)phenyl]ethynyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[2-[2-fluoro-5-(methoxymethyl)phenyl]ethynyl]phenoxy]acetic acid (CID 46866072) is 2-[4-chloro-2-[2-[2-fluoro-5-(methoxymethyl)phenyl]ethynyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[2-[2-fluoro-5-(methoxymethyl)phenyl]ethynyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[2-[2-fluoro-5-(methoxymethyl)phenyl]ethynyl]phenoxy]acetic acid is COCc1ccc(F)c(C#Cc2cc(Cl)ccc2OCC(=O)O)c1.
What is the InChIKey of 2-[4-chloro-2-[2-[2-fluoro-5-(methoxymethyl)phenyl]ethynyl]phenoxy]acetic acid?
The InChIKey is LRQCETAMAMSJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFO4/c1-23-10-12-2-6-16(20)13(8-12)3-4-14-9-15(19)5-7-17(14)24-11-18(21)22/h2,5-9H,10-11H2,1H3,(H,21,22).
What are the key properties of 2-[4-chloro-2-[2-[2-fluoro-5-(methoxymethyl)phenyl]ethynyl]phenoxy]acetic acid?
2-[4-chloro-2-[2-[2-fluoro-5-(methoxymethyl)phenyl]ethynyl]phenoxy]acetic acid has a molecular weight of 348.76 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[2-[2-fluoro-5-(methoxymethyl)phenyl]ethynyl]phenoxy]acetic acid is sourced from PubChem (CID 46866072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).