(2-bromo-3-pyridinyl) 3,3-diphenylpropanoate

C20H16BrNO2 — CID 60581224

IUPAC(2-bromo-3-pyridinyl) 3,3-diphenylpropanoate
SMILESO=C(CC(c1ccccc1)c1ccccc1)Oc1cccnc1Br
InChIInChI=1S/C20H16BrNO2/c21-20-18(12-7-13-22-20)24-19(23)14-17(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-13,17H,14H2
InChIKeyJDQALMSIMUIYBM-UHFFFAOYSA-N
MW382.26 g/mol
LogP4.97
Rot. Bonds5

About (2-bromo-3-pyridinyl) 3,3-diphenylpropanoate

(2-bromo-3-pyridinyl) 3,3-diphenylpropanoate (PubChem CID 60581224) has the molecular formula C20H16BrNO2 and a molecular weight of 382.26 g/mol. Its IUPAC name is (2-bromo-3-pyridinyl) 3,3-diphenylpropanoate.

Molecular Properties

Compound Name(2-bromo-3-pyridinyl) 3,3-diphenylpropanoate
PubChem CID60581224
Molecular FormulaC20H16BrNO2
Molecular Weight382.26 g/mol
Exact Mass381.04
IUPAC Name(2-bromo-3-pyridinyl) 3,3-diphenylpropanoate
SMILESO=C(CC(c1ccccc1)c1ccccc1)Oc1cccnc1Br
InChIInChI=1S/C20H16BrNO2/c21-20-18(12-7-13-22-20)24-19(23)14-17(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-13,17H,14H2
InChIKeyJDQALMSIMUIYBM-UHFFFAOYSA-N
XLogP4.97
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.26
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2-bromo-3-pyridinyl) 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
CID 60581225
methyl 3-(3-bromophenyl)-3-phenylpropanoate
CID 166079744
(2-bromo-3-pyridinyl) 2,3-dihydro-1-benzofuran-2-carboxylate
CID 60581727
2-[(2-bromo-3-pyridinyl)oxy]ethanol
CID 22036263
(2-benzhydryl-3-pyridinyl) acetate
CID 125491786
3-[(2-bromo-3-pyridinyl)oxy]propane-1,2-diol
CID 20607341
(2-bromo-3-pyridinyl) 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate
CID 60581897
2-bromo-N-[(1S)-2-hydroxy-1-phenylethyl]pyridine-3-carboxamide
CID 103945105
[5-(naphthalen-1-yldiazenyl)quinolin-8-yl] (3S)-3-phenylbutanoate
CID 101461426
[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 3,3-diphenylpropanoate
CID 110492688
3-[(2-bromo-3-pyridinyl)oxy]-N-methylpropanamide
CID 65101915
(2-bromophenyl) 3-methylbutanoate
CID 121271794

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3-pyridinyl) 3,3-diphenylpropanoate?
The IUPAC name of (2-bromo-3-pyridinyl) 3,3-diphenylpropanoate (CID 60581224) is (2-bromo-3-pyridinyl) 3,3-diphenylpropanoate.
What is the SMILES notation for (2-bromo-3-pyridinyl) 3,3-diphenylpropanoate?
The canonical SMILES for (2-bromo-3-pyridinyl) 3,3-diphenylpropanoate is O=C(CC(c1ccccc1)c1ccccc1)Oc1cccnc1Br.
What is the InChIKey of (2-bromo-3-pyridinyl) 3,3-diphenylpropanoate?
The InChIKey is JDQALMSIMUIYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrNO2/c21-20-18(12-7-13-22-20)24-19(23)14-17(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-13,17H,14H2.
What are the key properties of (2-bromo-3-pyridinyl) 3,3-diphenylpropanoate?
(2-bromo-3-pyridinyl) 3,3-diphenylpropanoate has a molecular weight of 382.26 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3-pyridinyl) 3,3-diphenylpropanoate is sourced from PubChem (CID 60581224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).