(2S)-3-(5-chloro-2-phenoxyphenyl)-2-propoxypropanoic acid

C18H19ClO4 — CID 100550485

IUPAC(2S)-3-(5-chloro-2-phenoxyphenyl)-2-propoxypropanoic acid
SMILESCCCO[C@@H](Cc1cc(Cl)ccc1Oc1ccccc1)C(=O)O
InChIInChI=1S/C18H19ClO4/c1-2-10-22-17(18(20)21)12-13-11-14(19)8-9-16(13)23-15-6-4-3-5-7-15/h3-9,11,17H,2,10,12H2,1H3,(H,20,21)/t17-/m0/s1
InChIKeyXMFGIQDSDDZBQM-KRWDZBQOSA-N
MW334.80 g/mol
LogP4.55
Rot. Bonds8

About (2S)-3-(5-chloro-2-phenoxyphenyl)-2-propoxypropanoic acid

(2S)-3-(5-chloro-2-phenoxyphenyl)-2-propoxypropanoic acid (PubChem CID 100550485) has the molecular formula C18H19ClO4 and a molecular weight of 334.80 g/mol. Its IUPAC name is (2S)-3-(5-chloro-2-phenoxyphenyl)-2-propoxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-(5-chloro-2-phenoxyphenyl)-2-propoxypropanoic acid
PubChem CID100550485
Molecular FormulaC18H19ClO4
Molecular Weight334.80 g/mol
Exact Mass334.10
IUPAC Name(2S)-3-(5-chloro-2-phenoxyphenyl)-2-propoxypropanoic acid
SMILESCCCO[C@@H](Cc1cc(Cl)ccc1Oc1ccccc1)C(=O)O
InChIInChI=1S/C18H19ClO4/c1-2-10-22-17(18(20)21)12-13-11-14(19)8-9-16(13)23-15-6-4-3-5-7-15/h3-9,11,17H,2,10,12H2,1H3,(H,20,21)/t17-/m0/s1
InChIKeyXMFGIQDSDDZBQM-KRWDZBQOSA-N
XLogP4.55
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 54.55
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
(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
(2S)-3-(5-chloro-2-phenoxyphenyl)-2-(4-methoxyphenoxy)propanoic acid
CID 100550282
(2R)-3-(5-chloro-2-phenoxyphenyl)-2-(3,5-dimethylphenoxy)propanoic acid
CID 100550176
(2S)-3-(5-chloro-2-phenoxyphenyl)-2-(3,4-dimethylphenoxy)propanoic acid
CID 100550322
(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-(dimethylamino)propanoic acid
CID 100554122
(2R)-3-(3-chlorophenyl)-2-propoxypropanoic acid
CID 100534108
3-(3-chlorophenyl)-2-propoxypropanoic acid
CID 133240512

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(5-chloro-2-phenoxyphenyl)-2-propoxypropanoic acid?
The IUPAC name of (2S)-3-(5-chloro-2-phenoxyphenyl)-2-propoxypropanoic acid (CID 100550485) is (2S)-3-(5-chloro-2-phenoxyphenyl)-2-propoxypropanoic acid.
What is the SMILES notation for (2S)-3-(5-chloro-2-phenoxyphenyl)-2-propoxypropanoic acid?
The canonical SMILES for (2S)-3-(5-chloro-2-phenoxyphenyl)-2-propoxypropanoic acid is CCCO[C@@H](Cc1cc(Cl)ccc1Oc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-3-(5-chloro-2-phenoxyphenyl)-2-propoxypropanoic acid?
The InChIKey is XMFGIQDSDDZBQM-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H19ClO4/c1-2-10-22-17(18(20)21)12-13-11-14(19)8-9-16(13)23-15-6-4-3-5-7-15/h3-9,11,17H,2,10,12H2,1H3,(H,20,21)/t17-/m0/s1.
What are the key properties of (2S)-3-(5-chloro-2-phenoxyphenyl)-2-propoxypropanoic acid?
(2S)-3-(5-chloro-2-phenoxyphenyl)-2-propoxypropanoic acid has a molecular weight of 334.80 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(5-chloro-2-phenoxyphenyl)-2-propoxypropanoic acid is sourced from PubChem (CID 100550485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).