3,5-bis(bromomethyl)-2,6-diphenylpyran-4-one

C19H14Br2O2 — CID 71346571

IUPAC3,5-bis(bromomethyl)-2,6-diphenylpyran-4-one
SMILESO=c1c(CBr)c(-c2ccccc2)oc(-c2ccccc2)c1CBr
InChIInChI=1S/C19H14Br2O2/c20-11-15-17(22)16(12-21)19(14-9-5-2-6-10-14)23-18(15)13-7-3-1-4-8-13/h1-10H,11-12H2
InChIKeyPCNXWTXETZXIAZ-UHFFFAOYSA-N
MW434.13 g/mol
LogP5.76
Rot. Bonds4

About 3,5-bis(bromomethyl)-2,6-diphenylpyran-4-one

3,5-bis(bromomethyl)-2,6-diphenylpyran-4-one (PubChem CID 71346571) has the molecular formula C19H14Br2O2 and a molecular weight of 434.13 g/mol. Its IUPAC name is 3,5-bis(bromomethyl)-2,6-diphenylpyran-4-one.

Molecular Properties

Compound Name3,5-bis(bromomethyl)-2,6-diphenylpyran-4-one
PubChem CID71346571
Molecular FormulaC19H14Br2O2
Molecular Weight434.13 g/mol
Exact Mass431.94
IUPAC Name3,5-bis(bromomethyl)-2,6-diphenylpyran-4-one
SMILESO=c1c(CBr)c(-c2ccccc2)oc(-c2ccccc2)c1CBr
InChIInChI=1S/C19H14Br2O2/c20-11-15-17(22)16(12-21)19(14-9-5-2-6-10-14)23-18(15)13-7-3-1-4-8-13/h1-10H,11-12H2
InChIKeyPCNXWTXETZXIAZ-UHFFFAOYSA-N
XLogP5.76
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.13
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(bromomethyl)-2,6-diphenylpyran-4-one?
The IUPAC name of 3,5-bis(bromomethyl)-2,6-diphenylpyran-4-one (CID 71346571) is 3,5-bis(bromomethyl)-2,6-diphenylpyran-4-one.
What is the SMILES notation for 3,5-bis(bromomethyl)-2,6-diphenylpyran-4-one?
The canonical SMILES for 3,5-bis(bromomethyl)-2,6-diphenylpyran-4-one is O=c1c(CBr)c(-c2ccccc2)oc(-c2ccccc2)c1CBr.
What is the InChIKey of 3,5-bis(bromomethyl)-2,6-diphenylpyran-4-one?
The InChIKey is PCNXWTXETZXIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Br2O2/c20-11-15-17(22)16(12-21)19(14-9-5-2-6-10-14)23-18(15)13-7-3-1-4-8-13/h1-10H,11-12H2.
What are the key properties of 3,5-bis(bromomethyl)-2,6-diphenylpyran-4-one?
3,5-bis(bromomethyl)-2,6-diphenylpyran-4-one has a molecular weight of 434.13 g/mol, XLogP of 5.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(bromomethyl)-2,6-diphenylpyran-4-one is sourced from PubChem (CID 71346571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).