3-bromo-5-chloro-2-[2-(4-methylphenoxy)ethoxy]benzaldehyde

C16H14BrClO3 — CID 20990408

IUPAC3-bromo-5-chloro-2-[2-(4-methylphenoxy)ethoxy]benzaldehyde
SMILESCc1ccc(OCCOc2c(Br)cc(Cl)cc2C=O)cc1
InChIInChI=1S/C16H14BrClO3/c1-11-2-4-14(5-3-11)20-6-7-21-16-12(10-19)8-13(18)9-15(16)17/h2-5,8-10H,6-7H2,1H3
InChIKeyFAELEHOVQGPBGW-UHFFFAOYSA-N
MW369.64 g/mol
LogP4.68
Rot. Bonds6

About 3-bromo-5-chloro-2-[2-(4-methylphenoxy)ethoxy]benzaldehyde

3-bromo-5-chloro-2-[2-(4-methylphenoxy)ethoxy]benzaldehyde (PubChem CID 20990408) has the molecular formula C16H14BrClO3 and a molecular weight of 369.64 g/mol. Its IUPAC name is 3-bromo-5-chloro-2-[2-(4-methylphenoxy)ethoxy]benzaldehyde.

Molecular Properties

Compound Name3-bromo-5-chloro-2-[2-(4-methylphenoxy)ethoxy]benzaldehyde
PubChem CID20990408
Molecular FormulaC16H14BrClO3
Molecular Weight369.64 g/mol
Exact Mass367.98
IUPAC Name3-bromo-5-chloro-2-[2-(4-methylphenoxy)ethoxy]benzaldehyde
SMILESCc1ccc(OCCOc2c(Br)cc(Cl)cc2C=O)cc1
InChIInChI=1S/C16H14BrClO3/c1-11-2-4-14(5-3-11)20-6-7-21-16-12(10-19)8-13(18)9-15(16)17/h2-5,8-10H,6-7H2,1H3
InChIKeyFAELEHOVQGPBGW-UHFFFAOYSA-N
XLogP4.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.64
LogP ≤ 54.68
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

3-bromo-5-chloro-2-[2-(4-methylphenoxy)ethoxy]benzoic acid
CID 20993634
3-bromo-5-chloro-2-ethoxybenzaldehyde
CID 22134786
3,5-dibromo-2-[2-(4-methoxyphenoxy)ethoxy]benzaldehyde
CID 28913666
3-bromo-5-chloro-2-[2-(diethylamino)ethoxy]benzaldehyde
CID 22687475
5-chloro-3-methoxy-2-(2-phenoxyethoxy)benzaldehyde
CID 104665438
3-[3-bromo-5-chloro-2-(2-phenoxyethoxy)phenyl]prop-2-enoic acid
CID 20990863
1,3-dichloro-5-methyl-2-[2-(4-methylphenoxy)ethoxy]benzene
CID 58376578
1,3,5-trimethyl-2-[2-(4-methylphenoxy)ethoxy]benzene
CID 143724561
3-bromo-2-[2-(4-bromophenoxy)ethoxy]benzaldehyde
CID 63529192
3-bromo-5-chloro-2-(naphthalen-1-ylmethoxy)benzaldehyde
CID 20985669
5-bromo-2-[2-(4-chlorophenoxy)ethoxy]benzaldehyde
CID 20988193
N'-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]-2-(4-methylphenoxy)acetohydrazide
CID 17096539

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-2-[2-(4-methylphenoxy)ethoxy]benzaldehyde?
The IUPAC name of 3-bromo-5-chloro-2-[2-(4-methylphenoxy)ethoxy]benzaldehyde (CID 20990408) is 3-bromo-5-chloro-2-[2-(4-methylphenoxy)ethoxy]benzaldehyde.
What is the SMILES notation for 3-bromo-5-chloro-2-[2-(4-methylphenoxy)ethoxy]benzaldehyde?
The canonical SMILES for 3-bromo-5-chloro-2-[2-(4-methylphenoxy)ethoxy]benzaldehyde is Cc1ccc(OCCOc2c(Br)cc(Cl)cc2C=O)cc1.
What is the InChIKey of 3-bromo-5-chloro-2-[2-(4-methylphenoxy)ethoxy]benzaldehyde?
The InChIKey is FAELEHOVQGPBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClO3/c1-11-2-4-14(5-3-11)20-6-7-21-16-12(10-19)8-13(18)9-15(16)17/h2-5,8-10H,6-7H2,1H3.
What are the key properties of 3-bromo-5-chloro-2-[2-(4-methylphenoxy)ethoxy]benzaldehyde?
3-bromo-5-chloro-2-[2-(4-methylphenoxy)ethoxy]benzaldehyde has a molecular weight of 369.64 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-2-[2-(4-methylphenoxy)ethoxy]benzaldehyde is sourced from PubChem (CID 20990408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).