3,3,3-trideuterio-2-(6-methoxynaphthalen-2-yl)(313C)propanoic acid

C14H14O3 — CID 46782447

IUPAC3,3,3-trideuterio-2-(6-methoxynaphthalen-2-yl)(313C)propanoic acid
SMILES[2H][13C]([2H])([2H])C(C(=O)O)c1ccc2cc(OC)ccc2c1
InChIInChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/i1+1D3
InChIKeyCMWTZPSULFXXJA-KQORAOOSSA-N
MW234.27 g/mol
LogP3.04
Rot. Bonds4

About 3,3,3-trideuterio-2-(6-methoxynaphthalen-2-yl)(313C)propanoic acid

3,3,3-trideuterio-2-(6-methoxynaphthalen-2-yl)(313C)propanoic acid (PubChem CID 46782447) has the molecular formula C14H14O3 and a molecular weight of 234.27 g/mol. Its IUPAC name is 3,3,3-trideuterio-2-(6-methoxynaphthalen-2-yl)(313C)propanoic acid.

Molecular Properties

Compound Name3,3,3-trideuterio-2-(6-methoxynaphthalen-2-yl)(313C)propanoic acid
PubChem CID46782447
Molecular FormulaC14H14O3
Molecular Weight234.27 g/mol
Exact Mass234.12
IUPAC Name3,3,3-trideuterio-2-(6-methoxynaphthalen-2-yl)(313C)propanoic acid
SMILES[2H][13C]([2H])([2H])C(C(=O)O)c1ccc2cc(OC)ccc2c1
InChIInChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/i1+1D3
InChIKeyCMWTZPSULFXXJA-KQORAOOSSA-N
XLogP3.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

potassium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 174215246
(2R)-2-(7-methoxynaphthalen-2-yl)propanoic acid
CID 93477602
sodium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 173070735
magnesium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 174047871
3-(6-methoxynaphthalen-2-yl)butan-2-one
CID 13292512
bis((2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid);piperazine
CID 76968825
3,3,3-trideuterio-2-[1,3,4-trideuterio-6-(trideuteriomethoxy)naphthalen-2-yl]propanoic acid
CID 59014985
1-hydroxypyrrolidine-2,5-dione;(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 131744188
2-deuterio-2-(1,3,4,5,7,8-hexadeuterio-6-methoxynaphthalen-2-yl)propanoic acid;2-deuterio-2-[6-(trideuteriomethoxy)naphthalen-2-yl]propanoic acid;2,3,3,3-tetradeuterio-2-(1,3,4,5,7,8-hexadeuterio-6-methoxynaphthalen-2-yl)propanoic acid;2,3,3,3-tetradeuterio-2-(6-methoxynaphthalen-2-yl)propanoic acid;2,3,3,3-tetradeuterio-2-[6-(trideuteriomethoxy)naphthalen-2-yl]propanoic acid;3,3,3-trideuterio-2-(1,3,4,5,7,8-hexadeuterio-6-methoxynaphthalen-2-yl)propanoic acid;2-(1,3,4-trideuterio-6-methoxynaphthalen-2-yl)propanoic acid;2-[6-(trideuteriomethoxy)naphthalen-2-yl]propanoic acid;3,3,3-trideuterio-2-[6-(trideuteriomethoxy)naphthalen-2-yl]propanoic acid
CID 159503901
(2S)-N-hydroxy-2-(6-methoxynaphthalen-2-yl)propanamide
CID 92850098
chloro (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 90693422
phenyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 129098564

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trideuterio-2-(6-methoxynaphthalen-2-yl)(313C)propanoic acid?
The IUPAC name of 3,3,3-trideuterio-2-(6-methoxynaphthalen-2-yl)(313C)propanoic acid (CID 46782447) is 3,3,3-trideuterio-2-(6-methoxynaphthalen-2-yl)(313C)propanoic acid.
What is the SMILES notation for 3,3,3-trideuterio-2-(6-methoxynaphthalen-2-yl)(313C)propanoic acid?
The canonical SMILES for 3,3,3-trideuterio-2-(6-methoxynaphthalen-2-yl)(313C)propanoic acid is [2H][13C]([2H])([2H])C(C(=O)O)c1ccc2cc(OC)ccc2c1.
What is the InChIKey of 3,3,3-trideuterio-2-(6-methoxynaphthalen-2-yl)(313C)propanoic acid?
The InChIKey is CMWTZPSULFXXJA-KQORAOOSSA-N. The full InChI is InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/i1+1D3.
What are the key properties of 3,3,3-trideuterio-2-(6-methoxynaphthalen-2-yl)(313C)propanoic acid?
3,3,3-trideuterio-2-(6-methoxynaphthalen-2-yl)(313C)propanoic acid has a molecular weight of 234.27 g/mol, XLogP of 3.04, 4 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-(6-methoxynaphthalen-2-yl)(313C)propanoic acid is sourced from PubChem (CID 46782447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).