(3-deuteriocarbonylphenyl) 2-[4-(2-methylpropyl)phenyl]propanoate

C20H22O3 — CID 164670207

IUPAC(3-deuteriocarbonylphenyl) 2-[4-(2-methylpropyl)phenyl]propanoate
SMILES[2H]C(=O)c1cccc(OC(=O)C(C)c2ccc(CC(C)C)cc2)c1
InChIInChI=1S/C20H22O3/c1-14(2)11-16-7-9-18(10-8-16)15(3)20(22)23-19-6-4-5-17(12-19)13-21/h4-10,12-15H,11H2,1-3H3/i13D
InChIKeyHQYOJUYDSCOTMM-YSOHJTORSA-N
MW311.40 g/mol
LogP4.41
Rot. Bonds6

About (3-deuteriocarbonylphenyl) 2-[4-(2-methylpropyl)phenyl]propanoate

(3-deuteriocarbonylphenyl) 2-[4-(2-methylpropyl)phenyl]propanoate (PubChem CID 164670207) has the molecular formula C20H22O3 and a molecular weight of 311.40 g/mol. Its IUPAC name is (3-deuteriocarbonylphenyl) 2-[4-(2-methylpropyl)phenyl]propanoate.

Molecular Properties

Compound Name(3-deuteriocarbonylphenyl) 2-[4-(2-methylpropyl)phenyl]propanoate
PubChem CID164670207
Molecular FormulaC20H22O3
Molecular Weight311.40 g/mol
Exact Mass311.16
IUPAC Name(3-deuteriocarbonylphenyl) 2-[4-(2-methylpropyl)phenyl]propanoate
SMILES[2H]C(=O)c1cccc(OC(=O)C(C)c2ccc(CC(C)C)cc2)c1
InChIInChI=1S/C20H22O3/c1-14(2)11-16-7-9-18(10-8-16)15(3)20(22)23-19-6-4-5-17(12-19)13-21/h4-10,12-15H,11H2,1-3H3/i13D
InChIKeyHQYOJUYDSCOTMM-YSOHJTORSA-N
XLogP4.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-[1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 2-[4-(2-methylpropyl)phenyl]propanoate
CID 67027049
[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxymethyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 118682684
(2,4-dimethylphenyl) 2-[4-(2-methylpropyl)phenyl]propanoate
CID 4073405
benzhydryl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 166440077
N-[3-(2-methylpropoxy)phenyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 54781971
(3-formylphenyl) (2S)-2-chloropropanoate
CID 10998344
2-sulfanylethyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 10445655
but-3-enyl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 175830731
3-hydroxybutyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 129318305
benzene-1,3-diol;2-[4-(2-methylpropyl)phenyl]propanoic acid
CID 70397497
(2-oxochromen-3-yl) 2-[4-(2-methylpropyl)phenyl]propanoate
CID 141062878
phenylselanyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 141462539

Frequently Asked Questions

What is the IUPAC name of (3-deuteriocarbonylphenyl) 2-[4-(2-methylpropyl)phenyl]propanoate?
The IUPAC name of (3-deuteriocarbonylphenyl) 2-[4-(2-methylpropyl)phenyl]propanoate (CID 164670207) is (3-deuteriocarbonylphenyl) 2-[4-(2-methylpropyl)phenyl]propanoate.
What is the SMILES notation for (3-deuteriocarbonylphenyl) 2-[4-(2-methylpropyl)phenyl]propanoate?
The canonical SMILES for (3-deuteriocarbonylphenyl) 2-[4-(2-methylpropyl)phenyl]propanoate is [2H]C(=O)c1cccc(OC(=O)C(C)c2ccc(CC(C)C)cc2)c1.
What is the InChIKey of (3-deuteriocarbonylphenyl) 2-[4-(2-methylpropyl)phenyl]propanoate?
The InChIKey is HQYOJUYDSCOTMM-YSOHJTORSA-N. The full InChI is InChI=1S/C20H22O3/c1-14(2)11-16-7-9-18(10-8-16)15(3)20(22)23-19-6-4-5-17(12-19)13-21/h4-10,12-15H,11H2,1-3H3/i13D.
What are the key properties of (3-deuteriocarbonylphenyl) 2-[4-(2-methylpropyl)phenyl]propanoate?
(3-deuteriocarbonylphenyl) 2-[4-(2-methylpropyl)phenyl]propanoate has a molecular weight of 311.40 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-deuteriocarbonylphenyl) 2-[4-(2-methylpropyl)phenyl]propanoate is sourced from PubChem (CID 164670207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).