[phenyl(pyridin-4-yl)methyl] 2-(3-bromophenyl)acetate

C20H16BrNO2 — CID 86812894

IUPAC[phenyl(pyridin-4-yl)methyl] 2-(3-bromophenyl)acetate
SMILESO=C(Cc1cccc(Br)c1)OC(c1ccccc1)c1ccncc1
InChIInChI=1S/C20H16BrNO2/c21-18-8-4-5-15(13-18)14-19(23)24-20(16-6-2-1-3-7-16)17-9-11-22-12-10-17/h1-13,20H,14H2
InChIKeyHWVIAQFJUDFTGE-UHFFFAOYSA-N
MW382.26 g/mol
LogP4.72
Rot. Bonds5

About [phenyl(pyridin-4-yl)methyl] 2-(3-bromophenyl)acetate

[phenyl(pyridin-4-yl)methyl] 2-(3-bromophenyl)acetate (PubChem CID 86812894) has the molecular formula C20H16BrNO2 and a molecular weight of 382.26 g/mol. Its IUPAC name is [phenyl(pyridin-4-yl)methyl] 2-(3-bromophenyl)acetate.

Molecular Properties

Compound Name[phenyl(pyridin-4-yl)methyl] 2-(3-bromophenyl)acetate
PubChem CID86812894
Molecular FormulaC20H16BrNO2
Molecular Weight382.26 g/mol
Exact Mass381.04
IUPAC Name[phenyl(pyridin-4-yl)methyl] 2-(3-bromophenyl)acetate
SMILESO=C(Cc1cccc(Br)c1)OC(c1ccccc1)c1ccncc1
InChIInChI=1S/C20H16BrNO2/c21-18-8-4-5-15(13-18)14-19(23)24-20(16-6-2-1-3-7-16)17-9-11-22-12-10-17/h1-13,20H,14H2
InChIKeyHWVIAQFJUDFTGE-UHFFFAOYSA-N
XLogP4.72
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 ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [phenyl(pyridin-4-yl)methyl] 2-(3-bromophenyl)acetate?
The IUPAC name of [phenyl(pyridin-4-yl)methyl] 2-(3-bromophenyl)acetate (CID 86812894) is [phenyl(pyridin-4-yl)methyl] 2-(3-bromophenyl)acetate.
What is the SMILES notation for [phenyl(pyridin-4-yl)methyl] 2-(3-bromophenyl)acetate?
The canonical SMILES for [phenyl(pyridin-4-yl)methyl] 2-(3-bromophenyl)acetate is O=C(Cc1cccc(Br)c1)OC(c1ccccc1)c1ccncc1.
What is the InChIKey of [phenyl(pyridin-4-yl)methyl] 2-(3-bromophenyl)acetate?
The InChIKey is HWVIAQFJUDFTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrNO2/c21-18-8-4-5-15(13-18)14-19(23)24-20(16-6-2-1-3-7-16)17-9-11-22-12-10-17/h1-13,20H,14H2.
What are the key properties of [phenyl(pyridin-4-yl)methyl] 2-(3-bromophenyl)acetate?
[phenyl(pyridin-4-yl)methyl] 2-(3-bromophenyl)acetate has a molecular weight of 382.26 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [phenyl(pyridin-4-yl)methyl] 2-(3-bromophenyl)acetate is sourced from PubChem (CID 86812894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).