1-(2-bromophenyl)-2,2-bis(phenylmethoxy)ethanone

C22H19BrO3 — CID 70048792

IUPAC1-(2-bromophenyl)-2,2-bis(phenylmethoxy)ethanone
SMILESO=C(c1ccccc1Br)C(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C22H19BrO3/c23-20-14-8-7-13-19(20)21(24)22(25-15-17-9-3-1-4-10-17)26-16-18-11-5-2-6-12-18/h1-14,22H,15-16H2
InChIKeyCPXJEENPUFWSCI-UHFFFAOYSA-N
MW411.30 g/mol
LogP5.39
Rot. Bonds8

About 1-(2-bromophenyl)-2,2-bis(phenylmethoxy)ethanone

1-(2-bromophenyl)-2,2-bis(phenylmethoxy)ethanone (PubChem CID 70048792) has the molecular formula C22H19BrO3 and a molecular weight of 411.30 g/mol. Its IUPAC name is 1-(2-bromophenyl)-2,2-bis(phenylmethoxy)ethanone.

Molecular Properties

Compound Name1-(2-bromophenyl)-2,2-bis(phenylmethoxy)ethanone
PubChem CID70048792
Molecular FormulaC22H19BrO3
Molecular Weight411.30 g/mol
Exact Mass410.05
IUPAC Name1-(2-bromophenyl)-2,2-bis(phenylmethoxy)ethanone
SMILESO=C(c1ccccc1Br)C(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C22H19BrO3/c23-20-14-8-7-13-19(20)21(24)22(25-15-17-9-3-1-4-10-17)26-16-18-11-5-2-6-12-18/h1-14,22H,15-16H2
InChIKeyCPXJEENPUFWSCI-UHFFFAOYSA-N
XLogP5.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.30
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-2,2-bis(phenylmethoxy)ethanone?
The IUPAC name of 1-(2-bromophenyl)-2,2-bis(phenylmethoxy)ethanone (CID 70048792) is 1-(2-bromophenyl)-2,2-bis(phenylmethoxy)ethanone.
What is the SMILES notation for 1-(2-bromophenyl)-2,2-bis(phenylmethoxy)ethanone?
The canonical SMILES for 1-(2-bromophenyl)-2,2-bis(phenylmethoxy)ethanone is O=C(c1ccccc1Br)C(OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of 1-(2-bromophenyl)-2,2-bis(phenylmethoxy)ethanone?
The InChIKey is CPXJEENPUFWSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrO3/c23-20-14-8-7-13-19(20)21(24)22(25-15-17-9-3-1-4-10-17)26-16-18-11-5-2-6-12-18/h1-14,22H,15-16H2.
What are the key properties of 1-(2-bromophenyl)-2,2-bis(phenylmethoxy)ethanone?
1-(2-bromophenyl)-2,2-bis(phenylmethoxy)ethanone has a molecular weight of 411.30 g/mol, XLogP of 5.39, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-2,2-bis(phenylmethoxy)ethanone is sourced from PubChem (CID 70048792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).