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

C16H10Cl2O3 — CID 46865760

IUPAC2-[4-chloro-2-[2-(4-chlorophenyl)ethynyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1C#Cc1ccc(Cl)cc1
InChIInChI=1S/C16H10Cl2O3/c17-13-5-2-11(3-6-13)1-4-12-9-14(18)7-8-15(12)21-10-16(19)20/h2-3,5-9H,10H2,(H,19,20)
InChIKeyDYRXWAGCWNNQIA-UHFFFAOYSA-N
MW321.16 g/mol
LogP3.86
Rot. Bonds3

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

2-[4-chloro-2-[2-(4-chlorophenyl)ethynyl]phenoxy]acetic acid (PubChem CID 46865760) has the molecular formula C16H10Cl2O3 and a molecular weight of 321.16 g/mol. Its IUPAC name is 2-[4-chloro-2-[2-(4-chlorophenyl)ethynyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[2-(4-chlorophenyl)ethynyl]phenoxy]acetic acid
PubChem CID46865760
Molecular FormulaC16H10Cl2O3
Molecular Weight321.16 g/mol
Exact Mass320.00
IUPAC Name2-[4-chloro-2-[2-(4-chlorophenyl)ethynyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1C#Cc1ccc(Cl)cc1
InChIInChI=1S/C16H10Cl2O3/c17-13-5-2-11(3-6-13)1-4-12-9-14(18)7-8-15(12)21-10-16(19)20/h2-3,5-9H,10H2,(H,19,20)
InChIKeyDYRXWAGCWNNQIA-UHFFFAOYSA-N
XLogP3.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.16
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[2-(4-chlorophenyl)ethynyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[2-(4-chlorophenyl)ethynyl]phenoxy]acetic acid (CID 46865760) is 2-[4-chloro-2-[2-(4-chlorophenyl)ethynyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[2-(4-chlorophenyl)ethynyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[2-(4-chlorophenyl)ethynyl]phenoxy]acetic acid is O=C(O)COc1ccc(Cl)cc1C#Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[4-chloro-2-[2-(4-chlorophenyl)ethynyl]phenoxy]acetic acid?
The InChIKey is DYRXWAGCWNNQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2O3/c17-13-5-2-11(3-6-13)1-4-12-9-14(18)7-8-15(12)21-10-16(19)20/h2-3,5-9H,10H2,(H,19,20).
What are the key properties of 2-[4-chloro-2-[2-(4-chlorophenyl)ethynyl]phenoxy]acetic acid?
2-[4-chloro-2-[2-(4-chlorophenyl)ethynyl]phenoxy]acetic acid has a molecular weight of 321.16 g/mol, XLogP of 3.86, 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-(4-chlorophenyl)ethynyl]phenoxy]acetic acid is sourced from PubChem (CID 46865760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).