(2R)-3-(5-chloro-2-phenoxyphenyl)-2-(dimethylamino)propanoic acid

C17H18ClNO3 — CID 100554122

IUPAC(2R)-3-(5-chloro-2-phenoxyphenyl)-2-(dimethylamino)propanoic acid
SMILESCN(C)[C@H](Cc1cc(Cl)ccc1Oc1ccccc1)C(=O)O
InChIInChI=1S/C17H18ClNO3/c1-19(2)15(17(20)21)11-12-10-13(18)8-9-16(12)22-14-6-4-3-5-7-14/h3-10,15H,11H2,1-2H3,(H,20,21)/t15-/m1/s1
InChIKeyVZHIZYAXNANWDB-OAHLLOKOSA-N
MW319.79 g/mol
LogP3.69
Rot. Bonds6

About (2R)-3-(5-chloro-2-phenoxyphenyl)-2-(dimethylamino)propanoic acid

(2R)-3-(5-chloro-2-phenoxyphenyl)-2-(dimethylamino)propanoic acid (PubChem CID 100554122) has the molecular formula C17H18ClNO3 and a molecular weight of 319.79 g/mol. Its IUPAC name is (2R)-3-(5-chloro-2-phenoxyphenyl)-2-(dimethylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-(5-chloro-2-phenoxyphenyl)-2-(dimethylamino)propanoic acid
PubChem CID100554122
Molecular FormulaC17H18ClNO3
Molecular Weight319.79 g/mol
Exact Mass319.10
IUPAC Name(2R)-3-(5-chloro-2-phenoxyphenyl)-2-(dimethylamino)propanoic acid
SMILESCN(C)[C@H](Cc1cc(Cl)ccc1Oc1ccccc1)C(=O)O
InChIInChI=1S/C17H18ClNO3/c1-19(2)15(17(20)21)11-12-10-13(18)8-9-16(12)22-14-6-4-3-5-7-14/h3-10,15H,11H2,1-2H3,(H,20,21)/t15-/m1/s1
InChIKeyVZHIZYAXNANWDB-OAHLLOKOSA-N
XLogP3.69
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 53.69
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-propoxypropanoic acid
CID 100550485
(2R)-3-(5-chloro-2-methylphenyl)-2-(dimethylamino)propanoic acid
CID 94687971
(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-phenoxyphenyl)-2-(4-methoxyphenoxy)propanoic acid
CID 100550282
(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-(4-phenylphenoxy)propanoic acid
CID 100550207
(2R)-2-(4-tert-butylphenoxy)-3-(5-chloro-2-phenoxyphenyl)propanoic acid
CID 100550157
3-(5-chloro-2-phenoxyphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
CID 133241369

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(5-chloro-2-phenoxyphenyl)-2-(dimethylamino)propanoic acid?
The IUPAC name of (2R)-3-(5-chloro-2-phenoxyphenyl)-2-(dimethylamino)propanoic acid (CID 100554122) is (2R)-3-(5-chloro-2-phenoxyphenyl)-2-(dimethylamino)propanoic acid.
What is the SMILES notation for (2R)-3-(5-chloro-2-phenoxyphenyl)-2-(dimethylamino)propanoic acid?
The canonical SMILES for (2R)-3-(5-chloro-2-phenoxyphenyl)-2-(dimethylamino)propanoic acid is CN(C)[C@H](Cc1cc(Cl)ccc1Oc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-3-(5-chloro-2-phenoxyphenyl)-2-(dimethylamino)propanoic acid?
The InChIKey is VZHIZYAXNANWDB-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H18ClNO3/c1-19(2)15(17(20)21)11-12-10-13(18)8-9-16(12)22-14-6-4-3-5-7-14/h3-10,15H,11H2,1-2H3,(H,20,21)/t15-/m1/s1.
What are the key properties of (2R)-3-(5-chloro-2-phenoxyphenyl)-2-(dimethylamino)propanoic acid?
(2R)-3-(5-chloro-2-phenoxyphenyl)-2-(dimethylamino)propanoic acid has a molecular weight of 319.79 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(5-chloro-2-phenoxyphenyl)-2-(dimethylamino)propanoic acid is sourced from PubChem (CID 100554122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).