2-bromo-4-(2-phenylmethoxypropoxy)benzaldehyde

C17H17BrO3 — CID 87530220

IUPAC2-bromo-4-(2-phenylmethoxypropoxy)benzaldehyde
SMILESCC(COc1ccc(C=O)c(Br)c1)OCc1ccccc1
InChIInChI=1S/C17H17BrO3/c1-13(20-12-14-5-3-2-4-6-14)11-21-16-8-7-15(10-19)17(18)9-16/h2-10,13H,11-12H2,1H3
InChIKeyGVOJPAGLXZTCHB-UHFFFAOYSA-N
MW349.22 g/mol
LogP4.25
Rot. Bonds7

About 2-bromo-4-(2-phenylmethoxypropoxy)benzaldehyde

2-bromo-4-(2-phenylmethoxypropoxy)benzaldehyde (PubChem CID 87530220) has the molecular formula C17H17BrO3 and a molecular weight of 349.22 g/mol. Its IUPAC name is 2-bromo-4-(2-phenylmethoxypropoxy)benzaldehyde.

Molecular Properties

Compound Name2-bromo-4-(2-phenylmethoxypropoxy)benzaldehyde
PubChem CID87530220
Molecular FormulaC17H17BrO3
Molecular Weight349.22 g/mol
Exact Mass348.04
IUPAC Name2-bromo-4-(2-phenylmethoxypropoxy)benzaldehyde
SMILESCC(COc1ccc(C=O)c(Br)c1)OCc1ccccc1
InChIInChI=1S/C17H17BrO3/c1-13(20-12-14-5-3-2-4-6-14)11-21-16-8-7-15(10-19)17(18)9-16/h2-10,13H,11-12H2,1H3
InChIKeyGVOJPAGLXZTCHB-UHFFFAOYSA-N
XLogP4.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-phenylmethoxybenzaldehyde
CID 11173819
CID 89189472
CID 89189472
2-bromo-4-(methoxymethoxy)benzaldehyde
CID 24829119
2-bromo-4-propan-2-yloxybenzaldehyde
CID 104573949
3-amino-1-[3-(2-phenylmethoxypropoxy)phenyl]propan-1-ol
CID 67317385
1-(4-phenylmethoxyphenoxy)propan-2-yl acetate
CID 54480267
2,4-dibromo-3-phenylmethoxybenzaldehyde;ethane
CID 177011073
2-bromo-5-[(4-methoxyphenyl)methoxy]benzaldehyde
CID 58990542
2-(2-methylpyrimidin-5-yl)-4-phenylmethoxybenzaldehyde
CID 172651179
(2S,4S)-2-methyl-4-phenylmethoxypentanal
CID 10632107
methanol;3-phenylmethoxybutanal
CID 170758415
1-(2-methoxypropoxy)-4-phenylmethoxybenzene
CID 174203616

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2-phenylmethoxypropoxy)benzaldehyde?
The IUPAC name of 2-bromo-4-(2-phenylmethoxypropoxy)benzaldehyde (CID 87530220) is 2-bromo-4-(2-phenylmethoxypropoxy)benzaldehyde.
What is the SMILES notation for 2-bromo-4-(2-phenylmethoxypropoxy)benzaldehyde?
The canonical SMILES for 2-bromo-4-(2-phenylmethoxypropoxy)benzaldehyde is CC(COc1ccc(C=O)c(Br)c1)OCc1ccccc1.
What is the InChIKey of 2-bromo-4-(2-phenylmethoxypropoxy)benzaldehyde?
The InChIKey is GVOJPAGLXZTCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO3/c1-13(20-12-14-5-3-2-4-6-14)11-21-16-8-7-15(10-19)17(18)9-16/h2-10,13H,11-12H2,1H3.
What are the key properties of 2-bromo-4-(2-phenylmethoxypropoxy)benzaldehyde?
2-bromo-4-(2-phenylmethoxypropoxy)benzaldehyde has a molecular weight of 349.22 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2-phenylmethoxypropoxy)benzaldehyde is sourced from PubChem (CID 87530220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).