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

C27H21ClO4 — CID 100550207

IUPAC(2R)-3-(5-chloro-2-phenoxyphenyl)-2-(4-phenylphenoxy)propanoic acid
SMILESO=C(O)[C@@H](Cc1cc(Cl)ccc1Oc1ccccc1)Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H21ClO4/c28-22-13-16-25(31-23-9-5-2-6-10-23)21(17-22)18-26(27(29)30)32-24-14-11-20(12-15-24)19-7-3-1-4-8-19/h1-17,26H,18H2,(H,29,30)/t26-/m1/s1
InChIKeyNNZHUEQHTGNZQT-AREMUKBSSA-N
MW444.91 g/mol
LogP6.87
Rot. Bonds8

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

(2R)-3-(5-chloro-2-phenoxyphenyl)-2-(4-phenylphenoxy)propanoic acid (PubChem CID 100550207) has the molecular formula C27H21ClO4 and a molecular weight of 444.91 g/mol. Its IUPAC name is (2R)-3-(5-chloro-2-phenoxyphenyl)-2-(4-phenylphenoxy)propanoic acid.

Molecular Properties

Compound Name(2R)-3-(5-chloro-2-phenoxyphenyl)-2-(4-phenylphenoxy)propanoic acid
PubChem CID100550207
Molecular FormulaC27H21ClO4
Molecular Weight444.91 g/mol
Exact Mass444.11
IUPAC Name(2R)-3-(5-chloro-2-phenoxyphenyl)-2-(4-phenylphenoxy)propanoic acid
SMILESO=C(O)[C@@H](Cc1cc(Cl)ccc1Oc1ccccc1)Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H21ClO4/c28-22-13-16-25(31-23-9-5-2-6-10-23)21(17-22)18-26(27(29)30)32-24-14-11-20(12-15-24)19-7-3-1-4-8-19/h1-17,26H,18H2,(H,29,30)/t26-/m1/s1
InChIKeyNNZHUEQHTGNZQT-AREMUKBSSA-N
XLogP6.87
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.91
LogP ≤ 56.87
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
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
(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
(2R)-3-(5-chloro-2-phenoxyphenyl)-2-(2-methoxyphenoxy)propanoic acid
CID 100550251
(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
(2S)-3-(5-chloro-2-phenoxyphenyl)-2-propoxypropanoic acid
CID 100550485
(2R)-3-(4-chlorophenyl)-2-(4-phenylphenoxy)propanoic acid
CID 100534298

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(5-chloro-2-phenoxyphenyl)-2-(4-phenylphenoxy)propanoic acid?
The IUPAC name of (2R)-3-(5-chloro-2-phenoxyphenyl)-2-(4-phenylphenoxy)propanoic acid (CID 100550207) is (2R)-3-(5-chloro-2-phenoxyphenyl)-2-(4-phenylphenoxy)propanoic acid.
What is the SMILES notation for (2R)-3-(5-chloro-2-phenoxyphenyl)-2-(4-phenylphenoxy)propanoic acid?
The canonical SMILES for (2R)-3-(5-chloro-2-phenoxyphenyl)-2-(4-phenylphenoxy)propanoic acid is O=C(O)[C@@H](Cc1cc(Cl)ccc1Oc1ccccc1)Oc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (2R)-3-(5-chloro-2-phenoxyphenyl)-2-(4-phenylphenoxy)propanoic acid?
The InChIKey is NNZHUEQHTGNZQT-AREMUKBSSA-N. The full InChI is InChI=1S/C27H21ClO4/c28-22-13-16-25(31-23-9-5-2-6-10-23)21(17-22)18-26(27(29)30)32-24-14-11-20(12-15-24)19-7-3-1-4-8-19/h1-17,26H,18H2,(H,29,30)/t26-/m1/s1.
What are the key properties of (2R)-3-(5-chloro-2-phenoxyphenyl)-2-(4-phenylphenoxy)propanoic acid?
(2R)-3-(5-chloro-2-phenoxyphenyl)-2-(4-phenylphenoxy)propanoic acid has a molecular weight of 444.91 g/mol, XLogP of 6.87, 8 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-(4-phenylphenoxy)propanoic acid is sourced from PubChem (CID 100550207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).