(2R)-2-(4-tert-butylphenoxy)-3-(5-chloro-2-phenoxyphenyl)propanoic acid

C25H25ClO4 — CID 100550157

IUPAC(2R)-2-(4-tert-butylphenoxy)-3-(5-chloro-2-phenoxyphenyl)propanoic acid
SMILESCC(C)(C)c1ccc(O[C@H](Cc2cc(Cl)ccc2Oc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C25H25ClO4/c1-25(2,3)18-9-12-21(13-10-18)30-23(24(27)28)16-17-15-19(26)11-14-22(17)29-20-7-5-4-6-8-20/h4-15,23H,16H2,1-3H3,(H,27,28)/t23-/m1/s1
InChIKeyYFYUKQVXZGVITH-HSZRJFAPSA-N
MW424.92 g/mol
LogP6.50
Rot. Bonds7

About (2R)-2-(4-tert-butylphenoxy)-3-(5-chloro-2-phenoxyphenyl)propanoic acid

(2R)-2-(4-tert-butylphenoxy)-3-(5-chloro-2-phenoxyphenyl)propanoic acid (PubChem CID 100550157) has the molecular formula C25H25ClO4 and a molecular weight of 424.92 g/mol. Its IUPAC name is (2R)-2-(4-tert-butylphenoxy)-3-(5-chloro-2-phenoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(4-tert-butylphenoxy)-3-(5-chloro-2-phenoxyphenyl)propanoic acid
PubChem CID100550157
Molecular FormulaC25H25ClO4
Molecular Weight424.92 g/mol
Exact Mass424.14
IUPAC Name(2R)-2-(4-tert-butylphenoxy)-3-(5-chloro-2-phenoxyphenyl)propanoic acid
SMILESCC(C)(C)c1ccc(O[C@H](Cc2cc(Cl)ccc2Oc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C25H25ClO4/c1-25(2,3)18-9-12-21(13-10-18)30-23(24(27)28)16-17-15-19(26)11-14-22(17)29-20-7-5-4-6-8-20/h4-15,23H,16H2,1-3H3,(H,27,28)/t23-/m1/s1
InChIKeyYFYUKQVXZGVITH-HSZRJFAPSA-N
XLogP6.50
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.92
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenoxy)-3-(5-chloro-2-phenoxyphenyl)propanoic acid
CID 133241354
(2S)-3-(5-chloro-2-phenoxyphenyl)-2-(4-methoxyphenoxy)propanoic acid
CID 100550282
(2R)-3-(5-chloro-2-phenoxyphenyl)-2-(4-phenylphenoxy)propanoic acid
CID 100550207
(2S)-3-(5-chloro-2-phenoxyphenyl)-2-(3,4-dimethylphenoxy)propanoic acid
CID 100550322
3-(5-chloro-2-phenoxyphenyl)-2-naphthalen-2-yloxypropanoic acid
CID 133241367
(2R)-3-(5-chloro-2-phenoxyphenyl)-2-(2-methoxyphenoxy)propanoic acid
CID 100550251
3-(5-chloro-2-phenoxyphenyl)-2-(3,5-dimethylphenoxy)propanoic acid
CID 133241357
(2R)-3-(5-chloro-2-phenoxyphenyl)-2-(3,5-dimethylphenoxy)propanoic acid
CID 100550176
(2S)-3-(5-chloro-2-methoxyphenyl)-2-(4-chlorophenoxy)propanoic acid
CID 100547133
(2R)-3-(5-chloro-2-methoxyphenyl)-2-(4-chlorophenoxy)propanoic acid
CID 100547124
(2R)-2-(4-tert-butylphenoxy)-3-(2-chlorophenyl)propanoic acid
CID 100533231
(2S)-2-(4-tert-butylphenoxy)-3-(2-chlorophenyl)propanoic acid
CID 100533221

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-tert-butylphenoxy)-3-(5-chloro-2-phenoxyphenyl)propanoic acid?
The IUPAC name of (2R)-2-(4-tert-butylphenoxy)-3-(5-chloro-2-phenoxyphenyl)propanoic acid (CID 100550157) is (2R)-2-(4-tert-butylphenoxy)-3-(5-chloro-2-phenoxyphenyl)propanoic acid.
What is the SMILES notation for (2R)-2-(4-tert-butylphenoxy)-3-(5-chloro-2-phenoxyphenyl)propanoic acid?
The canonical SMILES for (2R)-2-(4-tert-butylphenoxy)-3-(5-chloro-2-phenoxyphenyl)propanoic acid is CC(C)(C)c1ccc(O[C@H](Cc2cc(Cl)ccc2Oc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2R)-2-(4-tert-butylphenoxy)-3-(5-chloro-2-phenoxyphenyl)propanoic acid?
The InChIKey is YFYUKQVXZGVITH-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H25ClO4/c1-25(2,3)18-9-12-21(13-10-18)30-23(24(27)28)16-17-15-19(26)11-14-22(17)29-20-7-5-4-6-8-20/h4-15,23H,16H2,1-3H3,(H,27,28)/t23-/m1/s1.
What are the key properties of (2R)-2-(4-tert-butylphenoxy)-3-(5-chloro-2-phenoxyphenyl)propanoic acid?
(2R)-2-(4-tert-butylphenoxy)-3-(5-chloro-2-phenoxyphenyl)propanoic acid has a molecular weight of 424.92 g/mol, XLogP of 6.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-tert-butylphenoxy)-3-(5-chloro-2-phenoxyphenyl)propanoic acid is sourced from PubChem (CID 100550157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).