(2R)-2-[3,5-dichloro-4-[[3-(4-chlorophenyl)-4-hydroxyphenyl]methyl]phenoxy]propanoic acid

C22H17Cl3O4 — CID 169189072

IUPAC(2R)-2-[3,5-dichloro-4-[[3-(4-chlorophenyl)-4-hydroxyphenyl]methyl]phenoxy]propanoic acid
SMILESC[C@@H](Oc1cc(Cl)c(Cc2ccc(O)c(-c3ccc(Cl)cc3)c2)c(Cl)c1)C(=O)O
InChIInChI=1S/C22H17Cl3O4/c1-12(22(27)28)29-16-10-19(24)18(20(25)11-16)9-13-2-7-21(26)17(8-13)14-3-5-15(23)6-4-14/h2-8,10-12,26H,9H2,1H3,(H,27,28)/t12-/m1/s1
InChIKeyWUMLVPKBZWNYFK-GFCCVEGCSA-N
MW451.73 g/mol
LogP6.46
Rot. Bonds6

About (2R)-2-[3,5-dichloro-4-[[3-(4-chlorophenyl)-4-hydroxyphenyl]methyl]phenoxy]propanoic acid

(2R)-2-[3,5-dichloro-4-[[3-(4-chlorophenyl)-4-hydroxyphenyl]methyl]phenoxy]propanoic acid (PubChem CID 169189072) has the molecular formula C22H17Cl3O4 and a molecular weight of 451.73 g/mol. Its IUPAC name is (2R)-2-[3,5-dichloro-4-[[3-(4-chlorophenyl)-4-hydroxyphenyl]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[3,5-dichloro-4-[[3-(4-chlorophenyl)-4-hydroxyphenyl]methyl]phenoxy]propanoic acid
PubChem CID169189072
Molecular FormulaC22H17Cl3O4
Molecular Weight451.73 g/mol
Exact Mass450.02
IUPAC Name(2R)-2-[3,5-dichloro-4-[[3-(4-chlorophenyl)-4-hydroxyphenyl]methyl]phenoxy]propanoic acid
SMILESC[C@@H](Oc1cc(Cl)c(Cc2ccc(O)c(-c3ccc(Cl)cc3)c2)c(Cl)c1)C(=O)O
InChIInChI=1S/C22H17Cl3O4/c1-12(22(27)28)29-16-10-19(24)18(20(25)11-16)9-13-2-7-21(26)17(8-13)14-3-5-15(23)6-4-14/h2-8,10-12,26H,9H2,1H3,(H,27,28)/t12-/m1/s1
InChIKeyWUMLVPKBZWNYFK-GFCCVEGCSA-N
XLogP6.46
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.73
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[3,5-dichloro-4-[[3-(4-chlorophenyl)-4-hydroxyphenyl]methyl]phenoxy]propanoic acid with MolForge

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Related Compounds

2-[3,5-dichloro-4-[[3-(3-chloro-4,5-difluorophenyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid
CID 169189036
2-[3,5-dichloro-4-[[4-hydroxy-3-(3,4,5-trifluorophenyl)phenyl]methyl]phenoxy]acetamide
CID 176680395
1-[3,5-dichloro-4-[[3-(3-fluoro-5-methylphenyl)-4-hydroxyphenyl]methyl]phenoxy]propan-2-one
CID 158496199
2-[3,5-dichloro-4-[[3-(2-fluoro-4-pyridinyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid
CID 169189009
2-[3,5-dichloro-4-[(4-hydroxy-3-phenylphenyl)methyl]-2-methylphenoxy]acetic acid
CID 169189011
2-[4-[(3-butan-2-yl-4-hydroxyphenyl)methyl]-3,5-dichlorophenoxy]-N-methylacetamide
CID 166119137
methyl 3-[3-(4-chlorophenyl)-4-hydroxyphenyl]propanoate
CID 70423773
2-[3,5-dichloro-4-[[3-[3-(difluoromethoxy)-2-fluorophenyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid
CID 155686240
2-(3,4-dichlorophenoxy)propanoic acid;ethane
CID 142915874
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetohydrazide
CID 139426720
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-propan-2-ylacetamide
CID 166119149
(2R)-2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxypropanoic acid
CID 693182

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3,5-dichloro-4-[[3-(4-chlorophenyl)-4-hydroxyphenyl]methyl]phenoxy]propanoic acid?
The IUPAC name of (2R)-2-[3,5-dichloro-4-[[3-(4-chlorophenyl)-4-hydroxyphenyl]methyl]phenoxy]propanoic acid (CID 169189072) is (2R)-2-[3,5-dichloro-4-[[3-(4-chlorophenyl)-4-hydroxyphenyl]methyl]phenoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[3,5-dichloro-4-[[3-(4-chlorophenyl)-4-hydroxyphenyl]methyl]phenoxy]propanoic acid?
The canonical SMILES for (2R)-2-[3,5-dichloro-4-[[3-(4-chlorophenyl)-4-hydroxyphenyl]methyl]phenoxy]propanoic acid is C[C@@H](Oc1cc(Cl)c(Cc2ccc(O)c(-c3ccc(Cl)cc3)c2)c(Cl)c1)C(=O)O.
What is the InChIKey of (2R)-2-[3,5-dichloro-4-[[3-(4-chlorophenyl)-4-hydroxyphenyl]methyl]phenoxy]propanoic acid?
The InChIKey is WUMLVPKBZWNYFK-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H17Cl3O4/c1-12(22(27)28)29-16-10-19(24)18(20(25)11-16)9-13-2-7-21(26)17(8-13)14-3-5-15(23)6-4-14/h2-8,10-12,26H,9H2,1H3,(H,27,28)/t12-/m1/s1.
What are the key properties of (2R)-2-[3,5-dichloro-4-[[3-(4-chlorophenyl)-4-hydroxyphenyl]methyl]phenoxy]propanoic acid?
(2R)-2-[3,5-dichloro-4-[[3-(4-chlorophenyl)-4-hydroxyphenyl]methyl]phenoxy]propanoic acid has a molecular weight of 451.73 g/mol, XLogP of 6.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3,5-dichloro-4-[[3-(4-chlorophenyl)-4-hydroxyphenyl]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 169189072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).