(2S)-2-(4-phenylphenoxy)-3-(4-phenylphenyl)propanoic acid

C27H22O3 — CID 73167563

IUPAC(2S)-2-(4-phenylphenoxy)-3-(4-phenylphenyl)propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H22O3/c28-27(29)26(19-20-11-13-23(14-12-20)21-7-3-1-4-8-21)30-25-17-15-24(16-18-25)22-9-5-2-6-10-22/h1-18,26H,19H2,(H,28,29)/t26-/m0/s1
InChIKeyDGMLYRGMJHVKNC-SANMLTNESA-N
MW394.47 g/mol
LogP6.10
Rot. Bonds7

About (2S)-2-(4-phenylphenoxy)-3-(4-phenylphenyl)propanoic acid

(2S)-2-(4-phenylphenoxy)-3-(4-phenylphenyl)propanoic acid (PubChem CID 73167563) has the molecular formula C27H22O3 and a molecular weight of 394.47 g/mol. Its IUPAC name is (2S)-2-(4-phenylphenoxy)-3-(4-phenylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-phenylphenoxy)-3-(4-phenylphenyl)propanoic acid
PubChem CID73167563
Molecular FormulaC27H22O3
Molecular Weight394.47 g/mol
Exact Mass394.16
IUPAC Name(2S)-2-(4-phenylphenoxy)-3-(4-phenylphenyl)propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H22O3/c28-27(29)26(19-20-11-13-23(14-12-20)21-7-3-1-4-8-21)30-25-17-15-24(16-18-25)22-9-5-2-6-10-22/h1-18,26H,19H2,(H,28,29)/t26-/m0/s1
InChIKeyDGMLYRGMJHVKNC-SANMLTNESA-N
XLogP6.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.47
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-phenylphenoxy)-3-(4-phenylphenyl)propanoic acid?
The IUPAC name of (2S)-2-(4-phenylphenoxy)-3-(4-phenylphenyl)propanoic acid (CID 73167563) is (2S)-2-(4-phenylphenoxy)-3-(4-phenylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(4-phenylphenoxy)-3-(4-phenylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-(4-phenylphenoxy)-3-(4-phenylphenyl)propanoic acid is O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)Oc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (2S)-2-(4-phenylphenoxy)-3-(4-phenylphenyl)propanoic acid?
The InChIKey is DGMLYRGMJHVKNC-SANMLTNESA-N. The full InChI is InChI=1S/C27H22O3/c28-27(29)26(19-20-11-13-23(14-12-20)21-7-3-1-4-8-21)30-25-17-15-24(16-18-25)22-9-5-2-6-10-22/h1-18,26H,19H2,(H,28,29)/t26-/m0/s1.
What are the key properties of (2S)-2-(4-phenylphenoxy)-3-(4-phenylphenyl)propanoic acid?
(2S)-2-(4-phenylphenoxy)-3-(4-phenylphenyl)propanoic acid has a molecular weight of 394.47 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-phenylphenoxy)-3-(4-phenylphenyl)propanoic acid is sourced from PubChem (CID 73167563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).