2-[2-(3-bromophenoxy)ethoxy]-3-methylbenzaldehyde

C16H15BrO3 — CID 115955560

IUPAC2-[2-(3-bromophenoxy)ethoxy]-3-methylbenzaldehyde
SMILESCc1cccc(C=O)c1OCCOc1cccc(Br)c1
InChIInChI=1S/C16H15BrO3/c1-12-4-2-5-13(11-18)16(12)20-9-8-19-15-7-3-6-14(17)10-15/h2-7,10-11H,8-9H2,1H3
InChIKeyFDCLPTZBSMPZHA-UHFFFAOYSA-N
MW335.20 g/mol
LogP4.03
Rot. Bonds6

About 2-[2-(3-bromophenoxy)ethoxy]-3-methylbenzaldehyde

2-[2-(3-bromophenoxy)ethoxy]-3-methylbenzaldehyde (PubChem CID 115955560) has the molecular formula C16H15BrO3 and a molecular weight of 335.20 g/mol. Its IUPAC name is 2-[2-(3-bromophenoxy)ethoxy]-3-methylbenzaldehyde.

Molecular Properties

Compound Name2-[2-(3-bromophenoxy)ethoxy]-3-methylbenzaldehyde
PubChem CID115955560
Molecular FormulaC16H15BrO3
Molecular Weight335.20 g/mol
Exact Mass334.02
IUPAC Name2-[2-(3-bromophenoxy)ethoxy]-3-methylbenzaldehyde
SMILESCc1cccc(C=O)c1OCCOc1cccc(Br)c1
InChIInChI=1S/C16H15BrO3/c1-12-4-2-5-13(11-18)16(12)20-9-8-19-15-7-3-6-14(17)10-15/h2-7,10-11H,8-9H2,1H3
InChIKeyFDCLPTZBSMPZHA-UHFFFAOYSA-N
XLogP4.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-[2-(2,6-dimethylphenoxy)ethoxy]benzaldehyde
CID 20993241
[5-bromo-2-[2-(3-bromophenoxy)ethoxy]-3-methylphenyl]methanol
CID 115962143
5-bromo-2-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxybenzaldehyde
CID 22683877
2-[(4-bromothiophen-2-yl)methoxy]-3-methylbenzaldehyde
CID 112610932
3-bromo-2-[2-(4-bromophenoxy)ethoxy]benzaldehyde
CID 63529192
2-[2-(4-methoxyphenyl)ethoxy]-3-methylbenzaldehyde
CID 115955548
4-(3-bromophenoxy)-2-methylbenzaldehyde
CID 62136616
2-[(3,5-dimethylphenyl)methoxy]-3-methylbenzaldehyde
CID 112610948
5-bromo-2-[(3-bromophenyl)methoxy]-3-methylbenzaldehyde
CID 112620538
3-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]benzaldehyde
CID 116616054
1-bromo-3-[2-(4-methoxyphenoxy)ethoxy]benzene
CID 55327692
2-methyl-4-(2-phenoxyethoxy)benzaldehyde
CID 79118702

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromophenoxy)ethoxy]-3-methylbenzaldehyde?
The IUPAC name of 2-[2-(3-bromophenoxy)ethoxy]-3-methylbenzaldehyde (CID 115955560) is 2-[2-(3-bromophenoxy)ethoxy]-3-methylbenzaldehyde.
What is the SMILES notation for 2-[2-(3-bromophenoxy)ethoxy]-3-methylbenzaldehyde?
The canonical SMILES for 2-[2-(3-bromophenoxy)ethoxy]-3-methylbenzaldehyde is Cc1cccc(C=O)c1OCCOc1cccc(Br)c1.
What is the InChIKey of 2-[2-(3-bromophenoxy)ethoxy]-3-methylbenzaldehyde?
The InChIKey is FDCLPTZBSMPZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO3/c1-12-4-2-5-13(11-18)16(12)20-9-8-19-15-7-3-6-14(17)10-15/h2-7,10-11H,8-9H2,1H3.
What are the key properties of 2-[2-(3-bromophenoxy)ethoxy]-3-methylbenzaldehyde?
2-[2-(3-bromophenoxy)ethoxy]-3-methylbenzaldehyde has a molecular weight of 335.20 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromophenoxy)ethoxy]-3-methylbenzaldehyde is sourced from PubChem (CID 115955560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).