2-[3,5-dichloro-4-[4-hydroxy-3-(3-methoxyphenyl)phenoxy]phenyl]acetic acid

C21H16Cl2O5 — CID 23648111

IUPAC2-[3,5-dichloro-4-[4-hydroxy-3-(3-methoxyphenyl)phenoxy]phenyl]acetic acid
SMILESCOc1cccc(-c2cc(Oc3c(Cl)cc(CC(=O)O)cc3Cl)ccc2O)c1
InChIInChI=1S/C21H16Cl2O5/c1-27-14-4-2-3-13(10-14)16-11-15(5-6-19(16)24)28-21-17(22)7-12(8-18(21)23)9-20(25)26/h2-8,10-11,24H,9H2,1H3,(H,25,26)
InChIKeyGHFDFTOECTVGNW-UHFFFAOYSA-N
MW419.26 g/mol
LogP5.79
Rot. Bonds6

About 2-[3,5-dichloro-4-[4-hydroxy-3-(3-methoxyphenyl)phenoxy]phenyl]acetic acid

2-[3,5-dichloro-4-[4-hydroxy-3-(3-methoxyphenyl)phenoxy]phenyl]acetic acid (PubChem CID 23648111) has the molecular formula C21H16Cl2O5 and a molecular weight of 419.26 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[4-hydroxy-3-(3-methoxyphenyl)phenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[4-hydroxy-3-(3-methoxyphenyl)phenoxy]phenyl]acetic acid
PubChem CID23648111
Molecular FormulaC21H16Cl2O5
Molecular Weight419.26 g/mol
Exact Mass418.04
IUPAC Name2-[3,5-dichloro-4-[4-hydroxy-3-(3-methoxyphenyl)phenoxy]phenyl]acetic acid
SMILESCOc1cccc(-c2cc(Oc3c(Cl)cc(CC(=O)O)cc3Cl)ccc2O)c1
InChIInChI=1S/C21H16Cl2O5/c1-27-14-4-2-3-13(10-14)16-11-15(5-6-19(16)24)28-21-17(22)7-12(8-18(21)23)9-20(25)26/h2-8,10-11,24H,9H2,1H3,(H,25,26)
InChIKeyGHFDFTOECTVGNW-UHFFFAOYSA-N
XLogP5.79
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.26
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[4-hydroxy-3-(3-methoxyphenyl)phenoxy]phenyl]acetic acid?
The IUPAC name of 2-[3,5-dichloro-4-[4-hydroxy-3-(3-methoxyphenyl)phenoxy]phenyl]acetic acid (CID 23648111) is 2-[3,5-dichloro-4-[4-hydroxy-3-(3-methoxyphenyl)phenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3,5-dichloro-4-[4-hydroxy-3-(3-methoxyphenyl)phenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3,5-dichloro-4-[4-hydroxy-3-(3-methoxyphenyl)phenoxy]phenyl]acetic acid is COc1cccc(-c2cc(Oc3c(Cl)cc(CC(=O)O)cc3Cl)ccc2O)c1.
What is the InChIKey of 2-[3,5-dichloro-4-[4-hydroxy-3-(3-methoxyphenyl)phenoxy]phenyl]acetic acid?
The InChIKey is GHFDFTOECTVGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2O5/c1-27-14-4-2-3-13(10-14)16-11-15(5-6-19(16)24)28-21-17(22)7-12(8-18(21)23)9-20(25)26/h2-8,10-11,24H,9H2,1H3,(H,25,26).
What are the key properties of 2-[3,5-dichloro-4-[4-hydroxy-3-(3-methoxyphenyl)phenoxy]phenyl]acetic acid?
2-[3,5-dichloro-4-[4-hydroxy-3-(3-methoxyphenyl)phenoxy]phenyl]acetic acid has a molecular weight of 419.26 g/mol, XLogP of 5.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[4-hydroxy-3-(3-methoxyphenyl)phenoxy]phenyl]acetic acid is sourced from PubChem (CID 23648111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).