(2R)-2-[(1R)-1-carboxy-2-(4-chloro-3,5-dimethylphenyl)ethoxy]-3-(4-chloro-3,5-dimethylphenyl)propanoic acid

C22H24Cl2O5 — CID 142781477

IUPAC(2R)-2-[(1R)-1-carboxy-2-(4-chloro-3,5-dimethylphenyl)ethoxy]-3-(4-chloro-3,5-dimethylphenyl)propanoic acid
SMILESCc1cc(C[C@@H](O[C@H](Cc2cc(C)c(Cl)c(C)c2)C(=O)O)C(=O)O)cc(C)c1Cl
InChIInChI=1S/C22H24Cl2O5/c1-11-5-15(6-12(2)19(11)23)9-17(21(25)26)29-18(22(27)28)10-16-7-13(3)20(24)14(4)8-16/h5-8,17-18H,9-10H2,1-4H3,(H,25,26)(H,27,28)/t17-,18-/m1/s1
InChIKeyJKSYKVBOPDWONW-QZTJIDSGSA-N
MW439.34 g/mol
LogP4.94
Rot. Bonds8

About (2R)-2-[(1R)-1-carboxy-2-(4-chloro-3,5-dimethylphenyl)ethoxy]-3-(4-chloro-3,5-dimethylphenyl)propanoic acid

(2R)-2-[(1R)-1-carboxy-2-(4-chloro-3,5-dimethylphenyl)ethoxy]-3-(4-chloro-3,5-dimethylphenyl)propanoic acid (PubChem CID 142781477) has the molecular formula C22H24Cl2O5 and a molecular weight of 439.34 g/mol. Its IUPAC name is (2R)-2-[(1R)-1-carboxy-2-(4-chloro-3,5-dimethylphenyl)ethoxy]-3-(4-chloro-3,5-dimethylphenyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(1R)-1-carboxy-2-(4-chloro-3,5-dimethylphenyl)ethoxy]-3-(4-chloro-3,5-dimethylphenyl)propanoic acid
PubChem CID142781477
Molecular FormulaC22H24Cl2O5
Molecular Weight439.34 g/mol
Exact Mass438.10
IUPAC Name(2R)-2-[(1R)-1-carboxy-2-(4-chloro-3,5-dimethylphenyl)ethoxy]-3-(4-chloro-3,5-dimethylphenyl)propanoic acid
SMILESCc1cc(C[C@@H](O[C@H](Cc2cc(C)c(Cl)c(C)c2)C(=O)O)C(=O)O)cc(C)c1Cl
InChIInChI=1S/C22H24Cl2O5/c1-11-5-15(6-12(2)19(11)23)9-17(21(25)26)29-18(22(27)28)10-16-7-13(3)20(24)14(4)8-16/h5-8,17-18H,9-10H2,1-4H3,(H,25,26)(H,27,28)/t17-,18-/m1/s1
InChIKeyJKSYKVBOPDWONW-QZTJIDSGSA-N
XLogP4.94
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.34
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-(3,4-dimethylphenyl)-2-propan-2-yloxypropanoic acid
CID 100528815
(2S)-2-(4-chloro-3,5-dimethylphenoxy)butanoic acid
CID 40579734
2-(4-chloro-3,5-dimethylphenoxy)butanoic acid
CID 13218780
2-[1-carboxy-2-(3,5-dibromo-4-hydroxyphenyl)ethoxy]-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid
CID 142776546
2-(1-carboxy-2-phenylethoxy)-3-phenylpropanoic acid
CID 142766053
(2S)-2-(3,4-dimethylphenoxy)-3-(3,4-dimethylphenyl)propanoic acid
CID 100528641
(2S)-2-(3-chlorophenoxy)-3-(3,4-dimethylphenyl)propanoic acid
CID 100528397
2-(4-chloro-3-methylphenoxy)-3-(3,5-dimethylphenyl)propanoic acid
CID 133245203
3-(3-chloro-4-methylphenyl)-2-phenoxypropanoic acid
CID 133245547
(2R)-3-(3,5-dichlorophenyl)-2-(3,5-dimethylphenoxy)propanoic acid
CID 100540705
1-(4-chloro-3,5-dimethylphenyl)propan-2-one
CID 84774110
3-(3,5-dimethylphenyl)-2-ethoxypropanoic acid
CID 133237900

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1R)-1-carboxy-2-(4-chloro-3,5-dimethylphenyl)ethoxy]-3-(4-chloro-3,5-dimethylphenyl)propanoic acid?
The IUPAC name of (2R)-2-[(1R)-1-carboxy-2-(4-chloro-3,5-dimethylphenyl)ethoxy]-3-(4-chloro-3,5-dimethylphenyl)propanoic acid (CID 142781477) is (2R)-2-[(1R)-1-carboxy-2-(4-chloro-3,5-dimethylphenyl)ethoxy]-3-(4-chloro-3,5-dimethylphenyl)propanoic acid.
What is the SMILES notation for (2R)-2-[(1R)-1-carboxy-2-(4-chloro-3,5-dimethylphenyl)ethoxy]-3-(4-chloro-3,5-dimethylphenyl)propanoic acid?
The canonical SMILES for (2R)-2-[(1R)-1-carboxy-2-(4-chloro-3,5-dimethylphenyl)ethoxy]-3-(4-chloro-3,5-dimethylphenyl)propanoic acid is Cc1cc(C[C@@H](O[C@H](Cc2cc(C)c(Cl)c(C)c2)C(=O)O)C(=O)O)cc(C)c1Cl.
What is the InChIKey of (2R)-2-[(1R)-1-carboxy-2-(4-chloro-3,5-dimethylphenyl)ethoxy]-3-(4-chloro-3,5-dimethylphenyl)propanoic acid?
The InChIKey is JKSYKVBOPDWONW-QZTJIDSGSA-N. The full InChI is InChI=1S/C22H24Cl2O5/c1-11-5-15(6-12(2)19(11)23)9-17(21(25)26)29-18(22(27)28)10-16-7-13(3)20(24)14(4)8-16/h5-8,17-18H,9-10H2,1-4H3,(H,25,26)(H,27,28)/t17-,18-/m1/s1.
What are the key properties of (2R)-2-[(1R)-1-carboxy-2-(4-chloro-3,5-dimethylphenyl)ethoxy]-3-(4-chloro-3,5-dimethylphenyl)propanoic acid?
(2R)-2-[(1R)-1-carboxy-2-(4-chloro-3,5-dimethylphenyl)ethoxy]-3-(4-chloro-3,5-dimethylphenyl)propanoic acid has a molecular weight of 439.34 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1R)-1-carboxy-2-(4-chloro-3,5-dimethylphenyl)ethoxy]-3-(4-chloro-3,5-dimethylphenyl)propanoic acid is sourced from PubChem (CID 142781477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).