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

C23H20Cl2O5 — CID 22761125

IUPAC2-(4-chlorophenoxy)-2-[4-[2-(4-chlorophenoxy)propoxy]phenyl]acetic acid
SMILESCC(COc1ccc(C(Oc2ccc(Cl)cc2)C(=O)O)cc1)Oc1ccc(Cl)cc1
InChIInChI=1S/C23H20Cl2O5/c1-15(29-20-10-4-17(24)5-11-20)14-28-19-8-2-16(3-9-19)22(23(26)27)30-21-12-6-18(25)7-13-21/h2-13,15,22H,14H2,1H3,(H,26,27)
InChIKeyQYEIHBSDGPEDCF-UHFFFAOYSA-N
MW447.31 g/mol
LogP6.04
Rot. Bonds9

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

2-(4-chlorophenoxy)-2-[4-[2-(4-chlorophenoxy)propoxy]phenyl]acetic acid (PubChem CID 22761125) has the molecular formula C23H20Cl2O5 and a molecular weight of 447.31 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-2-[4-[2-(4-chlorophenoxy)propoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-2-[4-[2-(4-chlorophenoxy)propoxy]phenyl]acetic acid
PubChem CID22761125
Molecular FormulaC23H20Cl2O5
Molecular Weight447.31 g/mol
Exact Mass446.07
IUPAC Name2-(4-chlorophenoxy)-2-[4-[2-(4-chlorophenoxy)propoxy]phenyl]acetic acid
SMILESCC(COc1ccc(C(Oc2ccc(Cl)cc2)C(=O)O)cc1)Oc1ccc(Cl)cc1
InChIInChI=1S/C23H20Cl2O5/c1-15(29-20-10-4-17(24)5-11-20)14-28-19-8-2-16(3-9-19)22(23(26)27)30-21-12-6-18(25)7-13-21/h2-13,15,22H,14H2,1H3,(H,26,27)
InChIKeyQYEIHBSDGPEDCF-UHFFFAOYSA-N
XLogP6.04
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.31
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-tert-butylphenoxy)-2-[4-[2-(4-fluorophenoxy)propoxy]phenyl]acetic acid
CID 70618224
2-[4-[2-(4-fluorophenoxy)propoxy]phenyl]-2-(4-phenoxyphenoxy)acetic acid
CID 70618231
(2S)-2-(4-bromophenoxy)-2-(4-chlorophenyl)acetic acid
CID 124505606
2-(4-butanoylphenoxy)-2-(4-chlorophenyl)acetic acid
CID 154115811
(2S)-3-(4-chlorophenoxy)-2-methylpropanoic acid
CID 10353214
2-[4-[2-(4-chlorophenoxy)propoxy]phenyl]-2-[4-(trifluoromethyl)phenoxy]propanoic acid
CID 70629579
2-(4-chlorophenoxy)propyl propanoate
CID 174445519
2-(4-propan-2-ylphenoxy)propanoic acid
CID 3252680
2-[4-(4-chlorophenoxy)phenoxy]propyl acetate
CID 54569126
3-(4-chlorophenoxy)-2-(4-hydroxyphenyl)propanoic acid
CID 117245303
2-[2-(4-chlorophenoxy)propoxyamino]prop-2-enoic acid
CID 57013683
4-(4-chlorophenoxy)pentan-2-one
CID 64698945

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-2-[4-[2-(4-chlorophenoxy)propoxy]phenyl]acetic acid?
The IUPAC name of 2-(4-chlorophenoxy)-2-[4-[2-(4-chlorophenoxy)propoxy]phenyl]acetic acid (CID 22761125) is 2-(4-chlorophenoxy)-2-[4-[2-(4-chlorophenoxy)propoxy]phenyl]acetic acid.
What is the SMILES notation for 2-(4-chlorophenoxy)-2-[4-[2-(4-chlorophenoxy)propoxy]phenyl]acetic acid?
The canonical SMILES for 2-(4-chlorophenoxy)-2-[4-[2-(4-chlorophenoxy)propoxy]phenyl]acetic acid is CC(COc1ccc(C(Oc2ccc(Cl)cc2)C(=O)O)cc1)Oc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenoxy)-2-[4-[2-(4-chlorophenoxy)propoxy]phenyl]acetic acid?
The InChIKey is QYEIHBSDGPEDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2O5/c1-15(29-20-10-4-17(24)5-11-20)14-28-19-8-2-16(3-9-19)22(23(26)27)30-21-12-6-18(25)7-13-21/h2-13,15,22H,14H2,1H3,(H,26,27).
What are the key properties of 2-(4-chlorophenoxy)-2-[4-[2-(4-chlorophenoxy)propoxy]phenyl]acetic acid?
2-(4-chlorophenoxy)-2-[4-[2-(4-chlorophenoxy)propoxy]phenyl]acetic acid has a molecular weight of 447.31 g/mol, XLogP of 6.04, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-2-[4-[2-(4-chlorophenoxy)propoxy]phenyl]acetic acid is sourced from PubChem (CID 22761125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).