2-[3-[4-[3-[3-(chloromethyl)phenoxy]-2-hydroxypropoxy]phenyl]phenyl]acetic acid

C24H23ClO5 — CID 68634375

IUPAC2-[3-[4-[3-[3-(chloromethyl)phenoxy]-2-hydroxypropoxy]phenyl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(-c2ccc(OCC(O)COc3cccc(CCl)c3)cc2)c1
InChIInChI=1S/C24H23ClO5/c25-14-18-4-2-6-23(12-18)30-16-21(26)15-29-22-9-7-19(8-10-22)20-5-1-3-17(11-20)13-24(27)28/h1-12,21,26H,13-16H2,(H,27,28)
InChIKeyLAUOSXYLAIOPIN-UHFFFAOYSA-N
MW426.90 g/mol
LogP4.54
Rot. Bonds10

About 2-[3-[4-[3-[3-(chloromethyl)phenoxy]-2-hydroxypropoxy]phenyl]phenyl]acetic acid

2-[3-[4-[3-[3-(chloromethyl)phenoxy]-2-hydroxypropoxy]phenyl]phenyl]acetic acid (PubChem CID 68634375) has the molecular formula C24H23ClO5 and a molecular weight of 426.90 g/mol. Its IUPAC name is 2-[3-[4-[3-[3-(chloromethyl)phenoxy]-2-hydroxypropoxy]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-[3-[3-(chloromethyl)phenoxy]-2-hydroxypropoxy]phenyl]phenyl]acetic acid
PubChem CID68634375
Molecular FormulaC24H23ClO5
Molecular Weight426.90 g/mol
Exact Mass426.12
IUPAC Name2-[3-[4-[3-[3-(chloromethyl)phenoxy]-2-hydroxypropoxy]phenyl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(-c2ccc(OCC(O)COc3cccc(CCl)c3)cc2)c1
InChIInChI=1S/C24H23ClO5/c25-14-18-4-2-6-23(12-18)30-16-21(26)15-29-22-9-7-19(8-10-22)20-5-1-3-17(11-20)13-24(27)28/h1-12,21,26H,13-16H2,(H,27,28)
InChIKeyLAUOSXYLAIOPIN-UHFFFAOYSA-N
XLogP4.54
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[3-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]phenyl]acetic acid
CID 59219327
2-[3-[4-[3-(4-chloro-2-methylphenoxy)-2-hydroxypropoxy]phenyl]phenyl]acetic acid
CID 59219072
2-[3-[4-[3-(4-chloro-2-cyanophenoxy)-2-hydroxypropoxy]phenyl]phenyl]acetic acid
CID 59218930
2-[3-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]acetic acid
CID 63899374
2-[3-[2-(4-chlorophenoxy)ethoxy]phenyl]acetic acid
CID 61398226
3-[3-(chloromethyl)phenoxy]propanoic acid
CID 54044579
2-[3-(bromomethoxy)phenyl]acetic acid
CID 151200250
[2-hydroxy-3-(4-phenylphenoxy)propyl] carbamate
CID 165353807
1-[3-(aminomethyl)phenoxy]-3-(4-methylphenoxy)propan-2-ol
CID 43531526
2-[3-(4-ethylphenyl)phenyl]acetic acid
CID 1393629
2-[3-[4-[3-(4-ethoxyphenyl)prop-2-ynoxy]phenyl]phenyl]acetic acid
CID 59219336
2-[3-(ethoxymethoxy)phenyl]acetic acid
CID 65364927

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[3-[3-(chloromethyl)phenoxy]-2-hydroxypropoxy]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[4-[3-[3-(chloromethyl)phenoxy]-2-hydroxypropoxy]phenyl]phenyl]acetic acid (CID 68634375) is 2-[3-[4-[3-[3-(chloromethyl)phenoxy]-2-hydroxypropoxy]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[4-[3-[3-(chloromethyl)phenoxy]-2-hydroxypropoxy]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[4-[3-[3-(chloromethyl)phenoxy]-2-hydroxypropoxy]phenyl]phenyl]acetic acid is O=C(O)Cc1cccc(-c2ccc(OCC(O)COc3cccc(CCl)c3)cc2)c1.
What is the InChIKey of 2-[3-[4-[3-[3-(chloromethyl)phenoxy]-2-hydroxypropoxy]phenyl]phenyl]acetic acid?
The InChIKey is LAUOSXYLAIOPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClO5/c25-14-18-4-2-6-23(12-18)30-16-21(26)15-29-22-9-7-19(8-10-22)20-5-1-3-17(11-20)13-24(27)28/h1-12,21,26H,13-16H2,(H,27,28).
What are the key properties of 2-[3-[4-[3-[3-(chloromethyl)phenoxy]-2-hydroxypropoxy]phenyl]phenyl]acetic acid?
2-[3-[4-[3-[3-(chloromethyl)phenoxy]-2-hydroxypropoxy]phenyl]phenyl]acetic acid has a molecular weight of 426.90 g/mol, XLogP of 4.54, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[3-[3-(chloromethyl)phenoxy]-2-hydroxypropoxy]phenyl]phenyl]acetic acid is sourced from PubChem (CID 68634375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).