2-[4-(3-bromo-2-methylphenyl)phenoxy]acetaldehyde;ethane

C17H19BrO2 — CID 142459807

IUPAC2-[4-(3-bromo-2-methylphenyl)phenoxy]acetaldehyde;ethane
SMILESCC.Cc1c(Br)cccc1-c1ccc(OCC=O)cc1
InChIInChI=1S/C15H13BrO2.C2H6/c1-11-14(3-2-4-15(11)16)12-5-7-13(8-6-12)18-10-9-17;1-2/h2-9H,10H2,1H3;1-2H3
InChIKeyAPSFWMRTBMOJLD-UHFFFAOYSA-N
MW335.24 g/mol
LogP5.03
Rot. Bonds4

About 2-[4-(3-bromo-2-methylphenyl)phenoxy]acetaldehyde;ethane

2-[4-(3-bromo-2-methylphenyl)phenoxy]acetaldehyde;ethane (PubChem CID 142459807) has the molecular formula C17H19BrO2 and a molecular weight of 335.24 g/mol. Its IUPAC name is 2-[4-(3-bromo-2-methylphenyl)phenoxy]acetaldehyde;ethane.

Molecular Properties

Compound Name2-[4-(3-bromo-2-methylphenyl)phenoxy]acetaldehyde;ethane
PubChem CID142459807
Molecular FormulaC17H19BrO2
Molecular Weight335.24 g/mol
Exact Mass334.06
IUPAC Name2-[4-(3-bromo-2-methylphenyl)phenoxy]acetaldehyde;ethane
SMILESCC.Cc1c(Br)cccc1-c1ccc(OCC=O)cc1
InChIInChI=1S/C15H13BrO2.C2H6/c1-11-14(3-2-4-15(11)16)12-5-7-13(8-6-12)18-10-9-17;1-2/h2-9H,10H2,1H3;1-2H3
InChIKeyAPSFWMRTBMOJLD-UHFFFAOYSA-N
XLogP5.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.24
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[4-(3-bromo-2-methylphenyl)phenoxy]acetaldehyde;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(3-bromo-2-methylphenyl)phenyl]methanamine
CID 140933850
2-[4-[2-[4-(2-oxoethoxy)phenyl]propan-2-yl]phenoxy]acetaldehyde
CID 19379183
2-(4-pyridin-3-ylphenoxy)acetaldehyde
CID 90125264
3-[4-(2,3-dimethylphenyl)phenoxy]propan-1-ol
CID 94271774
1-[4-(2-chloroethoxy)phenyl]-2,3-dimethylbenzene
CID 82121549
2-(4-bromo-3-chlorophenoxy)acetaldehyde
CID 130729736
(3S)-4-amino-3-hydroxybutanoic acid;bis(1-bromo-3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylbenzene);(3R)-7-[4-[3-[3-[4-[2-[[(2S)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]-3-hydroxyheptanoic acid;1-[4-(2,2-diethoxyethoxy)phenyl]-3-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-2-methylbenzene;2-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[4-[2-methyl-3-[2-methyl-3-[4-(2-oxoethoxy)phenyl]phenyl]phenyl]phenoxy]acetaldehyde;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 159759387
2-(3-methoxyphenoxy)acetaldehyde
CID 15692237
1-bromo-2-phenylbenzene;propanal
CID 175328871
2-(4-benzylphenoxy)acetaldehyde;methanol
CID 142103136
1-bromo-2-(4-methylphenyl)benzene;ethane
CID 144848259
1-bromo-3-[3-(difluoromethoxy)phenyl]-2-methylbenzene
CID 175476030

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromo-2-methylphenyl)phenoxy]acetaldehyde;ethane?
The IUPAC name of 2-[4-(3-bromo-2-methylphenyl)phenoxy]acetaldehyde;ethane (CID 142459807) is 2-[4-(3-bromo-2-methylphenyl)phenoxy]acetaldehyde;ethane.
What is the SMILES notation for 2-[4-(3-bromo-2-methylphenyl)phenoxy]acetaldehyde;ethane?
The canonical SMILES for 2-[4-(3-bromo-2-methylphenyl)phenoxy]acetaldehyde;ethane is CC.Cc1c(Br)cccc1-c1ccc(OCC=O)cc1.
What is the InChIKey of 2-[4-(3-bromo-2-methylphenyl)phenoxy]acetaldehyde;ethane?
The InChIKey is APSFWMRTBMOJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO2.C2H6/c1-11-14(3-2-4-15(11)16)12-5-7-13(8-6-12)18-10-9-17;1-2/h2-9H,10H2,1H3;1-2H3.
What are the key properties of 2-[4-(3-bromo-2-methylphenyl)phenoxy]acetaldehyde;ethane?
2-[4-(3-bromo-2-methylphenyl)phenoxy]acetaldehyde;ethane has a molecular weight of 335.24 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromo-2-methylphenyl)phenoxy]acetaldehyde;ethane is sourced from PubChem (CID 142459807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).