(2S)-3-(5-chloro-2-phenoxyphenyl)-2-(4-methoxyphenoxy)propanoic acid

C22H19ClO5 — CID 100550282

IUPAC(2S)-3-(5-chloro-2-phenoxyphenyl)-2-(4-methoxyphenoxy)propanoic acid
SMILESCOc1ccc(O[C@@H](Cc2cc(Cl)ccc2Oc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C22H19ClO5/c1-26-17-8-10-19(11-9-17)28-21(22(24)25)14-15-13-16(23)7-12-20(15)27-18-5-3-2-4-6-18/h2-13,21H,14H2,1H3,(H,24,25)/t21-/m0/s1
InChIKeyPXVDNPXMPVPJRD-NRFANRHFSA-N
MW398.84 g/mol
LogP5.22
Rot. Bonds8

About (2S)-3-(5-chloro-2-phenoxyphenyl)-2-(4-methoxyphenoxy)propanoic acid

(2S)-3-(5-chloro-2-phenoxyphenyl)-2-(4-methoxyphenoxy)propanoic acid (PubChem CID 100550282) has the molecular formula C22H19ClO5 and a molecular weight of 398.84 g/mol. Its IUPAC name is (2S)-3-(5-chloro-2-phenoxyphenyl)-2-(4-methoxyphenoxy)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(5-chloro-2-phenoxyphenyl)-2-(4-methoxyphenoxy)propanoic acid
PubChem CID100550282
Molecular FormulaC22H19ClO5
Molecular Weight398.84 g/mol
Exact Mass398.09
IUPAC Name(2S)-3-(5-chloro-2-phenoxyphenyl)-2-(4-methoxyphenoxy)propanoic acid
SMILESCOc1ccc(O[C@@H](Cc2cc(Cl)ccc2Oc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C22H19ClO5/c1-26-17-8-10-19(11-9-17)28-21(22(24)25)14-15-13-16(23)7-12-20(15)27-18-5-3-2-4-6-18/h2-13,21H,14H2,1H3,(H,24,25)/t21-/m0/s1
InChIKeyPXVDNPXMPVPJRD-NRFANRHFSA-N
XLogP5.22
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.84
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenoxy)-3-(5-chloro-2-phenoxyphenyl)propanoic acid
CID 133241354
(2R)-3-(5-chloro-2-phenoxyphenyl)-2-(4-phenylphenoxy)propanoic acid
CID 100550207
3-(5-chloro-2-phenoxyphenyl)-2-naphthalen-2-yloxypropanoic acid
CID 133241367
(2R)-2-(4-tert-butylphenoxy)-3-(5-chloro-2-phenoxyphenyl)propanoic acid
CID 100550157
(2R)-3-(5-chloro-2-phenoxyphenyl)-2-(2-methoxyphenoxy)propanoic acid
CID 100550251
(2S)-3-(5-chloro-2-phenoxyphenyl)-2-(3,4-dimethylphenoxy)propanoic acid
CID 100550322
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
2-(4-chlorophenoxy)-3-(2-methoxyphenyl)propanoic acid
CID 133240973
(2S)-3-(5-chloro-2-phenoxyphenyl)-2-propoxypropanoic acid
CID 100550485

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(5-chloro-2-phenoxyphenyl)-2-(4-methoxyphenoxy)propanoic acid?
The IUPAC name of (2S)-3-(5-chloro-2-phenoxyphenyl)-2-(4-methoxyphenoxy)propanoic acid (CID 100550282) is (2S)-3-(5-chloro-2-phenoxyphenyl)-2-(4-methoxyphenoxy)propanoic acid.
What is the SMILES notation for (2S)-3-(5-chloro-2-phenoxyphenyl)-2-(4-methoxyphenoxy)propanoic acid?
The canonical SMILES for (2S)-3-(5-chloro-2-phenoxyphenyl)-2-(4-methoxyphenoxy)propanoic acid is COc1ccc(O[C@@H](Cc2cc(Cl)ccc2Oc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-3-(5-chloro-2-phenoxyphenyl)-2-(4-methoxyphenoxy)propanoic acid?
The InChIKey is PXVDNPXMPVPJRD-NRFANRHFSA-N. The full InChI is InChI=1S/C22H19ClO5/c1-26-17-8-10-19(11-9-17)28-21(22(24)25)14-15-13-16(23)7-12-20(15)27-18-5-3-2-4-6-18/h2-13,21H,14H2,1H3,(H,24,25)/t21-/m0/s1.
What are the key properties of (2S)-3-(5-chloro-2-phenoxyphenyl)-2-(4-methoxyphenoxy)propanoic acid?
(2S)-3-(5-chloro-2-phenoxyphenyl)-2-(4-methoxyphenoxy)propanoic acid has a molecular weight of 398.84 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(5-chloro-2-phenoxyphenyl)-2-(4-methoxyphenoxy)propanoic acid is sourced from PubChem (CID 100550282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).