2-[4-(4-chlorophenoxy)phenyl]-2-(4-phenoxyphenoxy)acetic acid

C26H19ClO5 — CID 12531854

IUPAC2-[4-(4-chlorophenoxy)phenyl]-2-(4-phenoxyphenoxy)acetic acid
SMILESO=C(O)C(Oc1ccc(Oc2ccccc2)cc1)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H19ClO5/c27-19-8-12-22(13-9-19)31-21-10-6-18(7-11-21)25(26(28)29)32-24-16-14-23(15-17-24)30-20-4-2-1-3-5-20/h1-17,25H,(H,28,29)
InChIKeyNEYHIKLUALWBIB-UHFFFAOYSA-N
MW446.89 g/mol
LogP7.13
Rot. Bonds8

About 2-[4-(4-chlorophenoxy)phenyl]-2-(4-phenoxyphenoxy)acetic acid

2-[4-(4-chlorophenoxy)phenyl]-2-(4-phenoxyphenoxy)acetic acid (PubChem CID 12531854) has the molecular formula C26H19ClO5 and a molecular weight of 446.89 g/mol. Its IUPAC name is 2-[4-(4-chlorophenoxy)phenyl]-2-(4-phenoxyphenoxy)acetic acid.

Molecular Properties

Compound Name2-[4-(4-chlorophenoxy)phenyl]-2-(4-phenoxyphenoxy)acetic acid
PubChem CID12531854
Molecular FormulaC26H19ClO5
Molecular Weight446.89 g/mol
Exact Mass446.09
IUPAC Name2-[4-(4-chlorophenoxy)phenyl]-2-(4-phenoxyphenoxy)acetic acid
SMILESO=C(O)C(Oc1ccc(Oc2ccccc2)cc1)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H19ClO5/c27-19-8-12-22(13-9-19)31-21-10-6-18(7-11-21)25(26(28)29)32-24-16-14-23(15-17-24)30-20-4-2-1-3-5-20/h1-17,25H,(H,28,29)
InChIKeyNEYHIKLUALWBIB-UHFFFAOYSA-N
XLogP7.13
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.89
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenoxy)phenyl]-2-(4-phenoxyphenoxy)acetic acid?
The IUPAC name of 2-[4-(4-chlorophenoxy)phenyl]-2-(4-phenoxyphenoxy)acetic acid (CID 12531854) is 2-[4-(4-chlorophenoxy)phenyl]-2-(4-phenoxyphenoxy)acetic acid.
What is the SMILES notation for 2-[4-(4-chlorophenoxy)phenyl]-2-(4-phenoxyphenoxy)acetic acid?
The canonical SMILES for 2-[4-(4-chlorophenoxy)phenyl]-2-(4-phenoxyphenoxy)acetic acid is O=C(O)C(Oc1ccc(Oc2ccccc2)cc1)c1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[4-(4-chlorophenoxy)phenyl]-2-(4-phenoxyphenoxy)acetic acid?
The InChIKey is NEYHIKLUALWBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClO5/c27-19-8-12-22(13-9-19)31-21-10-6-18(7-11-21)25(26(28)29)32-24-16-14-23(15-17-24)30-20-4-2-1-3-5-20/h1-17,25H,(H,28,29).
What are the key properties of 2-[4-(4-chlorophenoxy)phenyl]-2-(4-phenoxyphenoxy)acetic acid?
2-[4-(4-chlorophenoxy)phenyl]-2-(4-phenoxyphenoxy)acetic acid has a molecular weight of 446.89 g/mol, XLogP of 7.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenoxy)phenyl]-2-(4-phenoxyphenoxy)acetic acid is sourced from PubChem (CID 12531854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).