2-[3,5-dichloro-4-[3-(3-ethoxyphenyl)-4-hydroxyphenoxy]phenyl]acetic acid

C22H18Cl2O5 — CID 69038710

IUPAC2-[3,5-dichloro-4-[3-(3-ethoxyphenyl)-4-hydroxyphenoxy]phenyl]acetic acid
SMILESCCOc1cccc(-c2cc(Oc3c(Cl)cc(CC(=O)O)cc3Cl)ccc2O)c1
InChIInChI=1S/C22H18Cl2O5/c1-2-28-15-5-3-4-14(11-15)17-12-16(6-7-20(17)25)29-22-18(23)8-13(9-19(22)24)10-21(26)27/h3-9,11-12,25H,2,10H2,1H3,(H,26,27)
InChIKeyBGHJTZGEIBZCAX-UHFFFAOYSA-N
MW433.29 g/mol
LogP6.18
Rot. Bonds7

About 2-[3,5-dichloro-4-[3-(3-ethoxyphenyl)-4-hydroxyphenoxy]phenyl]acetic acid

2-[3,5-dichloro-4-[3-(3-ethoxyphenyl)-4-hydroxyphenoxy]phenyl]acetic acid (PubChem CID 69038710) has the molecular formula C22H18Cl2O5 and a molecular weight of 433.29 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[3-(3-ethoxyphenyl)-4-hydroxyphenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[3-(3-ethoxyphenyl)-4-hydroxyphenoxy]phenyl]acetic acid
PubChem CID69038710
Molecular FormulaC22H18Cl2O5
Molecular Weight433.29 g/mol
Exact Mass432.05
IUPAC Name2-[3,5-dichloro-4-[3-(3-ethoxyphenyl)-4-hydroxyphenoxy]phenyl]acetic acid
SMILESCCOc1cccc(-c2cc(Oc3c(Cl)cc(CC(=O)O)cc3Cl)ccc2O)c1
InChIInChI=1S/C22H18Cl2O5/c1-2-28-15-5-3-4-14(11-15)17-12-16(6-7-20(17)25)29-22-18(23)8-13(9-19(22)24)10-21(26)27/h3-9,11-12,25H,2,10H2,1H3,(H,26,27)
InChIKeyBGHJTZGEIBZCAX-UHFFFAOYSA-N
XLogP6.18
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.29
LogP ≤ 56.18
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-[3-(3-ethoxyphenyl)-4-hydroxyphenoxy]phenyl]acetic acid?
The IUPAC name of 2-[3,5-dichloro-4-[3-(3-ethoxyphenyl)-4-hydroxyphenoxy]phenyl]acetic acid (CID 69038710) is 2-[3,5-dichloro-4-[3-(3-ethoxyphenyl)-4-hydroxyphenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3,5-dichloro-4-[3-(3-ethoxyphenyl)-4-hydroxyphenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3,5-dichloro-4-[3-(3-ethoxyphenyl)-4-hydroxyphenoxy]phenyl]acetic acid is CCOc1cccc(-c2cc(Oc3c(Cl)cc(CC(=O)O)cc3Cl)ccc2O)c1.
What is the InChIKey of 2-[3,5-dichloro-4-[3-(3-ethoxyphenyl)-4-hydroxyphenoxy]phenyl]acetic acid?
The InChIKey is BGHJTZGEIBZCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2O5/c1-2-28-15-5-3-4-14(11-15)17-12-16(6-7-20(17)25)29-22-18(23)8-13(9-19(22)24)10-21(26)27/h3-9,11-12,25H,2,10H2,1H3,(H,26,27).
What are the key properties of 2-[3,5-dichloro-4-[3-(3-ethoxyphenyl)-4-hydroxyphenoxy]phenyl]acetic acid?
2-[3,5-dichloro-4-[3-(3-ethoxyphenyl)-4-hydroxyphenoxy]phenyl]acetic acid has a molecular weight of 433.29 g/mol, XLogP of 6.18, 7 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-[3-(3-ethoxyphenyl)-4-hydroxyphenoxy]phenyl]acetic acid is sourced from PubChem (CID 69038710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).