(3-deuteriooxyphenyl)-(2,3-dideuteriooxy-4-methylphenyl)methanone

C14H12O4 — CID 58252707

IUPAC(3-deuteriooxyphenyl)-(2,3-dideuteriooxy-4-methylphenyl)methanone
SMILES[2H]Oc1cccc(C(=O)c2ccc(C)c(O[2H])c2O[2H])c1
InChIInChI=1S/C14H12O4/c1-8-5-6-11(14(18)12(8)16)13(17)9-3-2-4-10(15)7-9/h2-7,15-16,18H,1H3/i/hD3
InChIKeyFZIASXWXDBUXCG-ZRLBSURWSA-N
MW247.26 g/mol
LogP2.34
Rot. Bonds5

About (3-deuteriooxyphenyl)-(2,3-dideuteriooxy-4-methylphenyl)methanone

(3-deuteriooxyphenyl)-(2,3-dideuteriooxy-4-methylphenyl)methanone (PubChem CID 58252707) has the molecular formula C14H12O4 and a molecular weight of 247.26 g/mol. Its IUPAC name is (3-deuteriooxyphenyl)-(2,3-dideuteriooxy-4-methylphenyl)methanone.

Molecular Properties

Compound Name(3-deuteriooxyphenyl)-(2,3-dideuteriooxy-4-methylphenyl)methanone
PubChem CID58252707
Molecular FormulaC14H12O4
Molecular Weight247.26 g/mol
Exact Mass247.09
IUPAC Name(3-deuteriooxyphenyl)-(2,3-dideuteriooxy-4-methylphenyl)methanone
SMILES[2H]Oc1cccc(C(=O)c2ccc(C)c(O[2H])c2O[2H])c1
InChIInChI=1S/C14H12O4/c1-8-5-6-11(14(18)12(8)16)13(17)9-3-2-4-10(15)7-9/h2-7,15-16,18H,1H3/i/hD3
InChIKeyFZIASXWXDBUXCG-ZRLBSURWSA-N
XLogP2.34
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(3-hydroxyphenyl)-(2-methylphenyl)methanone
CID 68613493
[3-(2,5-dimethylbenzoyl)phenyl]-phenylmethanone
CID 90191697
4-(2-hydroxy-3-methylbenzoyl)benzamide
CID 142582997
(3,4-dimethylphenyl)-(2-fluoro-3-methylphenyl)methanone
CID 81481355
(2-bromo-3-methylphenyl)-(3-methylphenyl)methanone
CID 107984414
(3-chlorophenyl)-(2-fluoro-3-methylphenyl)methanone
CID 114964168
(2,5-dimethylphenyl)-(3-iodophenyl)methanone
CID 43159705
(3-bromo-4-methylphenyl)-(2,3-dimethylphenyl)methanone
CID 112694096
(2-hydroxy-3-methoxy-4-methylphenyl)-phenylmethanone
CID 67125104
(2-amino-4-fluorophenyl)-(3-hydroxyphenyl)methanone
CID 105489015
(3-benzoylphenyl)-phenylmethanone;ethane
CID 145125865
bis(3-methylphenyl)methanone
CID 17848

Frequently Asked Questions

What is the IUPAC name of (3-deuteriooxyphenyl)-(2,3-dideuteriooxy-4-methylphenyl)methanone?
The IUPAC name of (3-deuteriooxyphenyl)-(2,3-dideuteriooxy-4-methylphenyl)methanone (CID 58252707) is (3-deuteriooxyphenyl)-(2,3-dideuteriooxy-4-methylphenyl)methanone.
What is the SMILES notation for (3-deuteriooxyphenyl)-(2,3-dideuteriooxy-4-methylphenyl)methanone?
The canonical SMILES for (3-deuteriooxyphenyl)-(2,3-dideuteriooxy-4-methylphenyl)methanone is [2H]Oc1cccc(C(=O)c2ccc(C)c(O[2H])c2O[2H])c1.
What is the InChIKey of (3-deuteriooxyphenyl)-(2,3-dideuteriooxy-4-methylphenyl)methanone?
The InChIKey is FZIASXWXDBUXCG-ZRLBSURWSA-N. The full InChI is InChI=1S/C14H12O4/c1-8-5-6-11(14(18)12(8)16)13(17)9-3-2-4-10(15)7-9/h2-7,15-16,18H,1H3/i/hD3.
What are the key properties of (3-deuteriooxyphenyl)-(2,3-dideuteriooxy-4-methylphenyl)methanone?
(3-deuteriooxyphenyl)-(2,3-dideuteriooxy-4-methylphenyl)methanone has a molecular weight of 247.26 g/mol, XLogP of 2.34, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-deuteriooxyphenyl)-(2,3-dideuteriooxy-4-methylphenyl)methanone is sourced from PubChem (CID 58252707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).