3-methoxy-5-(trideuteriomethyl)naphthalene-1-carboxylic acid

C13H12O3 — CID 101364670

IUPAC3-methoxy-5-(trideuteriomethyl)naphthalene-1-carboxylic acid
SMILES[2H]C([2H])([2H])c1cccc2c(C(=O)O)cc(OC)cc12
InChIInChI=1S/C13H12O3/c1-8-4-3-5-10-11(8)6-9(16-2)7-12(10)13(14)15/h3-7H,1-2H3,(H,14,15)/i1D3
InChIKeyLBYWDHUJYQYMJV-FIBGUPNXSA-N
MW219.25 g/mol
LogP2.86
Rot. Bonds3

About 3-methoxy-5-(trideuteriomethyl)naphthalene-1-carboxylic acid

3-methoxy-5-(trideuteriomethyl)naphthalene-1-carboxylic acid (PubChem CID 101364670) has the molecular formula C13H12O3 and a molecular weight of 219.25 g/mol. Its IUPAC name is 3-methoxy-5-(trideuteriomethyl)naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name3-methoxy-5-(trideuteriomethyl)naphthalene-1-carboxylic acid
PubChem CID101364670
Molecular FormulaC13H12O3
Molecular Weight219.25 g/mol
Exact Mass219.10
IUPAC Name3-methoxy-5-(trideuteriomethyl)naphthalene-1-carboxylic acid
SMILES[2H]C([2H])([2H])c1cccc2c(C(=O)O)cc(OC)cc12
InChIInChI=1S/C13H12O3/c1-8-4-3-5-10-11(8)6-9(16-2)7-12(10)13(14)15/h3-7H,1-2H3,(H,14,15)/i1D3
InChIKeyLBYWDHUJYQYMJV-FIBGUPNXSA-N
XLogP2.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.25
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-hydroxy-5-(trideuteriomethyl)naphthalene-1-carboxylic acid
CID 101364672
3-methoxy-5-methylnaphthalene-1-carbonyl chloride
CID 11075375
3,6-dimethoxyphenanthrene-9-carboxylic acid;phenanthrene-1-carboxylic acid
CID 141397623
carbonic acid;2-methoxy-3-methylbenzoic acid
CID 69114521
CID 175079027
CID 175079027
5-methoxy-2-(4-methylnaphthalen-1-yl)benzoic acid
CID 53405469
2-amino-5-methoxybenzene-1,3-dicarboxylic acid
CID 66762655
5-methoxy-3-methyl-2-[3-(trifluoromethyl)phenoxy]benzoic acid
CID 67832312
3,5-dimethoxy-2-(phenoxymethoxy)benzoic acid
CID 70362441
5-methoxy-3-methyl-2-sulfanylbenzoic acid
CID 91874590
2-bromo-5-methoxy-3-methylbenzoic acid
CID 15227362
2-(3,6-dimethoxycarbazol-9-yl)benzene-1,3-dicarboxylic acid
CID 175202361

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-(trideuteriomethyl)naphthalene-1-carboxylic acid?
The IUPAC name of 3-methoxy-5-(trideuteriomethyl)naphthalene-1-carboxylic acid (CID 101364670) is 3-methoxy-5-(trideuteriomethyl)naphthalene-1-carboxylic acid.
What is the SMILES notation for 3-methoxy-5-(trideuteriomethyl)naphthalene-1-carboxylic acid?
The canonical SMILES for 3-methoxy-5-(trideuteriomethyl)naphthalene-1-carboxylic acid is [2H]C([2H])([2H])c1cccc2c(C(=O)O)cc(OC)cc12.
What is the InChIKey of 3-methoxy-5-(trideuteriomethyl)naphthalene-1-carboxylic acid?
The InChIKey is LBYWDHUJYQYMJV-FIBGUPNXSA-N. The full InChI is InChI=1S/C13H12O3/c1-8-4-3-5-10-11(8)6-9(16-2)7-12(10)13(14)15/h3-7H,1-2H3,(H,14,15)/i1D3.
What are the key properties of 3-methoxy-5-(trideuteriomethyl)naphthalene-1-carboxylic acid?
3-methoxy-5-(trideuteriomethyl)naphthalene-1-carboxylic acid has a molecular weight of 219.25 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-(trideuteriomethyl)naphthalene-1-carboxylic acid is sourced from PubChem (CID 101364670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).