3-(5-bromo-2-phenylmethoxyphenyl)-3-phenylpropanal

C22H19BrO2 — CID 18357288

IUPAC3-(5-bromo-2-phenylmethoxyphenyl)-3-phenylpropanal
SMILESO=CCC(c1ccccc1)c1cc(Br)ccc1OCc1ccccc1
InChIInChI=1S/C22H19BrO2/c23-19-11-12-22(25-16-17-7-3-1-4-8-17)21(15-19)20(13-14-24)18-9-5-2-6-10-18/h1-12,14-15,20H,13,16H2
InChIKeySDTLSOIVVRHNFT-UHFFFAOYSA-N
MW395.30 g/mol
LogP5.75
Rot. Bonds7

About 3-(5-bromo-2-phenylmethoxyphenyl)-3-phenylpropanal

3-(5-bromo-2-phenylmethoxyphenyl)-3-phenylpropanal (PubChem CID 18357288) has the molecular formula C22H19BrO2 and a molecular weight of 395.30 g/mol. Its IUPAC name is 3-(5-bromo-2-phenylmethoxyphenyl)-3-phenylpropanal.

Molecular Properties

Compound Name3-(5-bromo-2-phenylmethoxyphenyl)-3-phenylpropanal
PubChem CID18357288
Molecular FormulaC22H19BrO2
Molecular Weight395.30 g/mol
Exact Mass394.06
IUPAC Name3-(5-bromo-2-phenylmethoxyphenyl)-3-phenylpropanal
SMILESO=CCC(c1ccccc1)c1cc(Br)ccc1OCc1ccccc1
InChIInChI=1S/C22H19BrO2/c23-19-11-12-22(25-16-17-7-3-1-4-8-17)21(15-19)20(13-14-24)18-9-5-2-6-10-18/h1-12,14-15,20H,13,16H2
InChIKeySDTLSOIVVRHNFT-UHFFFAOYSA-N
XLogP5.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.30
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(5-bromo-2-phenylmethoxyphenyl)-3-phenylpropan-1-amine
CID 141002996
2-(5-bromo-2-phenylmethoxyphenyl)propane-1,3-diol
CID 156555917
(1S)-1-(5-bromo-2-phenylmethoxyphenyl)ethanamine
CID 78937030
(1R)-1-(5-bromo-2-phenylmethoxyphenyl)ethanol
CID 78932268
(1R)-2-[(5-bromo-2-phenylmethoxyphenyl)methylamino]-1-phenylethanol
CID 27155496
4-bromo-2-ethyl-1-phenylmethoxybenzene;ethane
CID 144758228
methyl 3,6-bis(5-bromo-2-phenylmethoxyphenyl)-4-hydroxy-3,6-diphenylhexanoate
CID 67818088
2-(5-bromo-2-phenylmethoxyphenyl)acetonitrile
CID 22675467
(3R)-5-hydroxy-3-(3-methyl-4-phenylmethoxyphenyl)pentanal
CID 11449392
(3S)-5-hydroxy-3-(3-methyl-4-phenylmethoxyphenyl)pentanal
CID 11335515
4-bromo-2-nitro-1-phenylmethoxybenzene
CID 11278242
3-(3-methylphenyl)-3-(4-phenylmethoxyphenyl)propanal
CID 174459795

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-phenylmethoxyphenyl)-3-phenylpropanal?
The IUPAC name of 3-(5-bromo-2-phenylmethoxyphenyl)-3-phenylpropanal (CID 18357288) is 3-(5-bromo-2-phenylmethoxyphenyl)-3-phenylpropanal.
What is the SMILES notation for 3-(5-bromo-2-phenylmethoxyphenyl)-3-phenylpropanal?
The canonical SMILES for 3-(5-bromo-2-phenylmethoxyphenyl)-3-phenylpropanal is O=CCC(c1ccccc1)c1cc(Br)ccc1OCc1ccccc1.
What is the InChIKey of 3-(5-bromo-2-phenylmethoxyphenyl)-3-phenylpropanal?
The InChIKey is SDTLSOIVVRHNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrO2/c23-19-11-12-22(25-16-17-7-3-1-4-8-17)21(15-19)20(13-14-24)18-9-5-2-6-10-18/h1-12,14-15,20H,13,16H2.
What are the key properties of 3-(5-bromo-2-phenylmethoxyphenyl)-3-phenylpropanal?
3-(5-bromo-2-phenylmethoxyphenyl)-3-phenylpropanal has a molecular weight of 395.30 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-phenylmethoxyphenyl)-3-phenylpropanal is sourced from PubChem (CID 18357288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).