(2R)-3-(5-chloro-2-phenoxyphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid

C25H25ClN2O3 — CID 100554250

IUPAC(2R)-3-(5-chloro-2-phenoxyphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
SMILESO=C(O)[C@@H](Cc1cc(Cl)ccc1Oc1ccccc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H25ClN2O3/c26-20-11-12-24(31-22-9-5-2-6-10-22)19(17-20)18-23(25(29)30)28-15-13-27(14-16-28)21-7-3-1-4-8-21/h1-12,17,23H,13-16,18H2,(H,29,30)/t23-/m1/s1
InChIKeyBYVFRFGABQABMQ-HSZRJFAPSA-N
MW436.94 g/mol
LogP4.95
Rot. Bonds7

About (2R)-3-(5-chloro-2-phenoxyphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid

(2R)-3-(5-chloro-2-phenoxyphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid (PubChem CID 100554250) has the molecular formula C25H25ClN2O3 and a molecular weight of 436.94 g/mol. Its IUPAC name is (2R)-3-(5-chloro-2-phenoxyphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-3-(5-chloro-2-phenoxyphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
PubChem CID100554250
Molecular FormulaC25H25ClN2O3
Molecular Weight436.94 g/mol
Exact Mass436.16
IUPAC Name(2R)-3-(5-chloro-2-phenoxyphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
SMILESO=C(O)[C@@H](Cc1cc(Cl)ccc1Oc1ccccc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H25ClN2O3/c26-20-11-12-24(31-22-9-5-2-6-10-22)19(17-20)18-23(25(29)30)28-15-13-27(14-16-28)21-7-3-1-4-8-21/h1-12,17,23H,13-16,18H2,(H,29,30)/t23-/m1/s1
InChIKeyBYVFRFGABQABMQ-HSZRJFAPSA-N
XLogP4.95
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.94
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-(2,5-dimethoxyphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
CID 100553590
3-(2-fluorophenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
CID 133241481
3-(2-ethoxyphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
CID 133241529
(2R)-3-(5-chloro-2-phenoxyphenyl)-2-(dimethylamino)propanoic acid
CID 100554122
2-(4-chlorophenoxy)-3-(5-chloro-2-phenoxyphenyl)propanoic acid
CID 133241354
3-(3,4-dichlorophenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
CID 133241517
(2S)-2-(4-phenylpiperazin-1-yl)-3-(2-phenylsulfanylphenyl)propanoic acid
CID 100554100
(2S)-3-(2,4-dimethylphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
CID 100551898
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
(2S)-3-(5-chloro-2-phenoxyphenyl)-2-propoxypropanoic acid
CID 100550485
(2R)-3-(5-chloro-2-phenoxyphenyl)-2-(3,5-dimethylphenoxy)propanoic acid
CID 100550176

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(5-chloro-2-phenoxyphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid?
The IUPAC name of (2R)-3-(5-chloro-2-phenoxyphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid (CID 100554250) is (2R)-3-(5-chloro-2-phenoxyphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid.
What is the SMILES notation for (2R)-3-(5-chloro-2-phenoxyphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid?
The canonical SMILES for (2R)-3-(5-chloro-2-phenoxyphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid is O=C(O)[C@@H](Cc1cc(Cl)ccc1Oc1ccccc1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of (2R)-3-(5-chloro-2-phenoxyphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid?
The InChIKey is BYVFRFGABQABMQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H25ClN2O3/c26-20-11-12-24(31-22-9-5-2-6-10-22)19(17-20)18-23(25(29)30)28-15-13-27(14-16-28)21-7-3-1-4-8-21/h1-12,17,23H,13-16,18H2,(H,29,30)/t23-/m1/s1.
What are the key properties of (2R)-3-(5-chloro-2-phenoxyphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid?
(2R)-3-(5-chloro-2-phenoxyphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid has a molecular weight of 436.94 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(5-chloro-2-phenoxyphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid is sourced from PubChem (CID 100554250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).