2,2,2-trideuterio-1-(4-hydroxy-3-methoxyphenyl)ethanone

C9H10O3 — CID 170987993

IUPAC2,2,2-trideuterio-1-(4-hydroxy-3-methoxyphenyl)ethanone
SMILES[2H]C([2H])([2H])C(=O)c1ccc(O)c(OC)c1
InChIInChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3/i1D3
InChIKeyDFYRUELUNQRZTB-FIBGUPNXSA-N
MW169.19 g/mol
LogP1.60
Rot. Bonds3

About 2,2,2-trideuterio-1-(4-hydroxy-3-methoxyphenyl)ethanone

2,2,2-trideuterio-1-(4-hydroxy-3-methoxyphenyl)ethanone (PubChem CID 170987993) has the molecular formula C9H10O3 and a molecular weight of 169.19 g/mol. Its IUPAC name is 2,2,2-trideuterio-1-(4-hydroxy-3-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2,2,2-trideuterio-1-(4-hydroxy-3-methoxyphenyl)ethanone
PubChem CID170987993
Molecular FormulaC9H10O3
Molecular Weight169.19 g/mol
Exact Mass169.08
IUPAC Name2,2,2-trideuterio-1-(4-hydroxy-3-methoxyphenyl)ethanone
SMILES[2H]C([2H])([2H])C(=O)c1ccc(O)c(OC)c1
InChIInChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3/i1D3
InChIKeyDFYRUELUNQRZTB-FIBGUPNXSA-N
XLogP1.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.19
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

acetic acid;1-(4-hydroxy-3-methoxyphenyl)ethanone
CID 66599170
4-hydroxy-3-methoxybenzoic acid;hydrate
CID 118665847
1,3-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-dione
CID 143339753
benzoic acid;4-hydroxy-3-methoxybenzoic acid
CID 159798679
2-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl chloride
CID 175204394
(4-hydroxy-3-methoxybenzoyl)carbamic acid
CID 140993168
(2S)-2-chloro-1-(4-hydroxy-3-methoxyphenyl)propan-1-one
CID 95423197
3-(4-hydroxy-3-methoxybenzoyl)oxypropyl 4-hydroxy-3-methoxybenzoate
CID 45376005
2-(4-hydroxy-3-methoxybenzoyl)oxyacetic acid
CID 134285063
1,2-bis(4-hydroxy-3-methoxyphenyl)propan-1-one
CID 86575310
1-(2,5-dihydroxy-4-methoxyphenyl)ethanone;1-(2-hydroxy-4-methoxyphenyl)ethanone;1-(4-hydroxy-3-methoxyphenyl)ethanone
CID 71503461
4-hydroxy-3-methoxybenzamide;nonane
CID 174831625

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trideuterio-1-(4-hydroxy-3-methoxyphenyl)ethanone?
The IUPAC name of 2,2,2-trideuterio-1-(4-hydroxy-3-methoxyphenyl)ethanone (CID 170987993) is 2,2,2-trideuterio-1-(4-hydroxy-3-methoxyphenyl)ethanone.
What is the SMILES notation for 2,2,2-trideuterio-1-(4-hydroxy-3-methoxyphenyl)ethanone?
The canonical SMILES for 2,2,2-trideuterio-1-(4-hydroxy-3-methoxyphenyl)ethanone is [2H]C([2H])([2H])C(=O)c1ccc(O)c(OC)c1.
What is the InChIKey of 2,2,2-trideuterio-1-(4-hydroxy-3-methoxyphenyl)ethanone?
The InChIKey is DFYRUELUNQRZTB-FIBGUPNXSA-N. The full InChI is InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3/i1D3.
What are the key properties of 2,2,2-trideuterio-1-(4-hydroxy-3-methoxyphenyl)ethanone?
2,2,2-trideuterio-1-(4-hydroxy-3-methoxyphenyl)ethanone has a molecular weight of 169.19 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trideuterio-1-(4-hydroxy-3-methoxyphenyl)ethanone is sourced from PubChem (CID 170987993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).