2-(3-chlorophenyl)-2-(4-chloro-3-propan-2-ylphenoxy)acetic acid

C17H16Cl2O3 — CID 21063798

IUPAC2-(3-chlorophenyl)-2-(4-chloro-3-propan-2-ylphenoxy)acetic acid
SMILESCC(C)c1cc(OC(C(=O)O)c2cccc(Cl)c2)ccc1Cl
InChIInChI=1S/C17H16Cl2O3/c1-10(2)14-9-13(6-7-15(14)19)22-16(17(20)21)11-4-3-5-12(18)8-11/h3-10,16H,1-2H3,(H,20,21)
InChIKeyLFNHHDSPPHKWRL-UHFFFAOYSA-N
MW339.22 g/mol
LogP5.32
Rot. Bonds5

About 2-(3-chlorophenyl)-2-(4-chloro-3-propan-2-ylphenoxy)acetic acid

2-(3-chlorophenyl)-2-(4-chloro-3-propan-2-ylphenoxy)acetic acid (PubChem CID 21063798) has the molecular formula C17H16Cl2O3 and a molecular weight of 339.22 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-2-(4-chloro-3-propan-2-ylphenoxy)acetic acid.

Molecular Properties

Compound Name2-(3-chlorophenyl)-2-(4-chloro-3-propan-2-ylphenoxy)acetic acid
PubChem CID21063798
Molecular FormulaC17H16Cl2O3
Molecular Weight339.22 g/mol
Exact Mass338.05
IUPAC Name2-(3-chlorophenyl)-2-(4-chloro-3-propan-2-ylphenoxy)acetic acid
SMILESCC(C)c1cc(OC(C(=O)O)c2cccc(Cl)c2)ccc1Cl
InChIInChI=1S/C17H16Cl2O3/c1-10(2)14-9-13(6-7-15(14)19)22-16(17(20)21)11-4-3-5-12(18)8-11/h3-10,16H,1-2H3,(H,20,21)
InChIKeyLFNHHDSPPHKWRL-UHFFFAOYSA-N
XLogP5.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.22
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-2-(4-chloro-3-propan-2-ylphenoxy)acetic acid?
The IUPAC name of 2-(3-chlorophenyl)-2-(4-chloro-3-propan-2-ylphenoxy)acetic acid (CID 21063798) is 2-(3-chlorophenyl)-2-(4-chloro-3-propan-2-ylphenoxy)acetic acid.
What is the SMILES notation for 2-(3-chlorophenyl)-2-(4-chloro-3-propan-2-ylphenoxy)acetic acid?
The canonical SMILES for 2-(3-chlorophenyl)-2-(4-chloro-3-propan-2-ylphenoxy)acetic acid is CC(C)c1cc(OC(C(=O)O)c2cccc(Cl)c2)ccc1Cl.
What is the InChIKey of 2-(3-chlorophenyl)-2-(4-chloro-3-propan-2-ylphenoxy)acetic acid?
The InChIKey is LFNHHDSPPHKWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2O3/c1-10(2)14-9-13(6-7-15(14)19)22-16(17(20)21)11-4-3-5-12(18)8-11/h3-10,16H,1-2H3,(H,20,21).
What are the key properties of 2-(3-chlorophenyl)-2-(4-chloro-3-propan-2-ylphenoxy)acetic acid?
2-(3-chlorophenyl)-2-(4-chloro-3-propan-2-ylphenoxy)acetic acid has a molecular weight of 339.22 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-2-(4-chloro-3-propan-2-ylphenoxy)acetic acid is sourced from PubChem (CID 21063798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).