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

C23H20Cl2O4 — CID 23648109

IUPAC2-[3,5-dichloro-4-[4-hydroxy-3-(3-propan-2-ylphenyl)phenoxy]phenyl]acetic acid
SMILESCC(C)c1cccc(-c2cc(Oc3c(Cl)cc(CC(=O)O)cc3Cl)ccc2O)c1
InChIInChI=1S/C23H20Cl2O4/c1-13(2)15-4-3-5-16(11-15)18-12-17(6-7-21(18)26)29-23-19(24)8-14(9-20(23)25)10-22(27)28/h3-9,11-13,26H,10H2,1-2H3,(H,27,28)
InChIKeyJDRBJNQCUWNMPX-UHFFFAOYSA-N
MW431.32 g/mol
LogP6.91
Rot. Bonds6

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

2-[3,5-dichloro-4-[4-hydroxy-3-(3-propan-2-ylphenyl)phenoxy]phenyl]acetic acid (PubChem CID 23648109) has the molecular formula C23H20Cl2O4 and a molecular weight of 431.32 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[4-hydroxy-3-(3-propan-2-ylphenyl)phenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[4-hydroxy-3-(3-propan-2-ylphenyl)phenoxy]phenyl]acetic acid
PubChem CID23648109
Molecular FormulaC23H20Cl2O4
Molecular Weight431.32 g/mol
Exact Mass430.07
IUPAC Name2-[3,5-dichloro-4-[4-hydroxy-3-(3-propan-2-ylphenyl)phenoxy]phenyl]acetic acid
SMILESCC(C)c1cccc(-c2cc(Oc3c(Cl)cc(CC(=O)O)cc3Cl)ccc2O)c1
InChIInChI=1S/C23H20Cl2O4/c1-13(2)15-4-3-5-16(11-15)18-12-17(6-7-21(18)26)29-23-19(24)8-14(9-20(23)25)10-22(27)28/h3-9,11-13,26H,10H2,1-2H3,(H,27,28)
InChIKeyJDRBJNQCUWNMPX-UHFFFAOYSA-N
XLogP6.91
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.32
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[4-hydroxy-3-(3-propan-2-ylphenyl)phenoxy]phenyl]acetic acid?
The IUPAC name of 2-[3,5-dichloro-4-[4-hydroxy-3-(3-propan-2-ylphenyl)phenoxy]phenyl]acetic acid (CID 23648109) is 2-[3,5-dichloro-4-[4-hydroxy-3-(3-propan-2-ylphenyl)phenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3,5-dichloro-4-[4-hydroxy-3-(3-propan-2-ylphenyl)phenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3,5-dichloro-4-[4-hydroxy-3-(3-propan-2-ylphenyl)phenoxy]phenyl]acetic acid is CC(C)c1cccc(-c2cc(Oc3c(Cl)cc(CC(=O)O)cc3Cl)ccc2O)c1.
What is the InChIKey of 2-[3,5-dichloro-4-[4-hydroxy-3-(3-propan-2-ylphenyl)phenoxy]phenyl]acetic acid?
The InChIKey is JDRBJNQCUWNMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2O4/c1-13(2)15-4-3-5-16(11-15)18-12-17(6-7-21(18)26)29-23-19(24)8-14(9-20(23)25)10-22(27)28/h3-9,11-13,26H,10H2,1-2H3,(H,27,28).
What are the key properties of 2-[3,5-dichloro-4-[4-hydroxy-3-(3-propan-2-ylphenyl)phenoxy]phenyl]acetic acid?
2-[3,5-dichloro-4-[4-hydroxy-3-(3-propan-2-ylphenyl)phenoxy]phenyl]acetic acid has a molecular weight of 431.32 g/mol, XLogP of 6.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[4-hydroxy-3-(3-propan-2-ylphenyl)phenoxy]phenyl]acetic acid is sourced from PubChem (CID 23648109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).