3,3,3-trideuterio-2-(3-phenoxyphenyl)(313C)propanoic acid

C15H14O3 — CID 76974283

IUPAC3,3,3-trideuterio-2-(3-phenoxyphenyl)(313C)propanoic acid
SMILES[2H][13C]([2H])([2H])C(C(=O)O)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C15H14O3/c1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13/h2-11H,1H3,(H,16,17)/i1+1D3
InChIKeyRDJGLLICXDHJDY-KQORAOOSSA-N
MW246.28 g/mol
LogP3.67
Rot. Bonds5

About 3,3,3-trideuterio-2-(3-phenoxyphenyl)(313C)propanoic acid

3,3,3-trideuterio-2-(3-phenoxyphenyl)(313C)propanoic acid (PubChem CID 76974283) has the molecular formula C15H14O3 and a molecular weight of 246.28 g/mol. Its IUPAC name is 3,3,3-trideuterio-2-(3-phenoxyphenyl)(313C)propanoic acid.

Molecular Properties

Compound Name3,3,3-trideuterio-2-(3-phenoxyphenyl)(313C)propanoic acid
PubChem CID76974283
Molecular FormulaC15H14O3
Molecular Weight246.28 g/mol
Exact Mass246.12
IUPAC Name3,3,3-trideuterio-2-(3-phenoxyphenyl)(313C)propanoic acid
SMILES[2H][13C]([2H])([2H])C(C(=O)O)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C15H14O3/c1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13/h2-11H,1H3,(H,16,17)/i1+1D3
InChIKeyRDJGLLICXDHJDY-KQORAOOSSA-N
XLogP3.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

calcium;tris(2-(3-phenoxyphenyl)propanoate);dihydrate
CID 51371414
N,N-dimethyl-2-(3-phenoxyphenyl)propanamide
CID 21328452
2-(3-phenoxyphenyl)butanoic acid
CID 69314878
dimethylamino 2-(3-phenoxyphenyl)propanoate
CID 174905214
2-(3-propan-2-yloxyphenyl)propanoic acid
CID 67024169
1-(3-phenoxyphenyl)ethanol
CID 12882419
2-(4-phenoxyphenyl)propanoic acid
CID 527817
1,3-dihydroxypropan-2-yl 2-(3-phenoxyphenyl)propanoate
CID 129318698
N-ethoxy-2-(3-phenoxyphenyl)propanamide
CID 46190731
bis[2-(3-phenoxyphenyl)pentanoyloxy]alumanylium
CID 21416898
2-chloro-2-(3-phenoxyphenyl)acetamide
CID 55047576
S-[2-(dimethylamino)ethyl] 2-(3-phenoxyphenyl)propanethioate
CID 24993881

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trideuterio-2-(3-phenoxyphenyl)(313C)propanoic acid?
The IUPAC name of 3,3,3-trideuterio-2-(3-phenoxyphenyl)(313C)propanoic acid (CID 76974283) is 3,3,3-trideuterio-2-(3-phenoxyphenyl)(313C)propanoic acid.
What is the SMILES notation for 3,3,3-trideuterio-2-(3-phenoxyphenyl)(313C)propanoic acid?
The canonical SMILES for 3,3,3-trideuterio-2-(3-phenoxyphenyl)(313C)propanoic acid is [2H][13C]([2H])([2H])C(C(=O)O)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of 3,3,3-trideuterio-2-(3-phenoxyphenyl)(313C)propanoic acid?
The InChIKey is RDJGLLICXDHJDY-KQORAOOSSA-N. The full InChI is InChI=1S/C15H14O3/c1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13/h2-11H,1H3,(H,16,17)/i1+1D3.
What are the key properties of 3,3,3-trideuterio-2-(3-phenoxyphenyl)(313C)propanoic acid?
3,3,3-trideuterio-2-(3-phenoxyphenyl)(313C)propanoic acid has a molecular weight of 246.28 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trideuterio-2-(3-phenoxyphenyl)(313C)propanoic acid is sourced from PubChem (CID 76974283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).