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

C17H16BrClO4 — CID 2219723

IUPAC3-bromo-4-[2-(4-chloro-3-methylphenoxy)ethoxy]-5-methoxybenzaldehyde
SMILESCOc1cc(C=O)cc(Br)c1OCCOc1ccc(Cl)c(C)c1
InChIInChI=1S/C17H16BrClO4/c1-11-7-13(3-4-15(11)19)22-5-6-23-17-14(18)8-12(10-20)9-16(17)21-2/h3-4,7-10H,5-6H2,1-2H3
InChIKeyWSGVZDHKBLITOG-UHFFFAOYSA-N
MW399.67 g/mol
LogP4.69
Rot. Bonds7

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

3-bromo-4-[2-(4-chloro-3-methylphenoxy)ethoxy]-5-methoxybenzaldehyde (PubChem CID 2219723) has the molecular formula C17H16BrClO4 and a molecular weight of 399.67 g/mol. Its IUPAC name is 3-bromo-4-[2-(4-chloro-3-methylphenoxy)ethoxy]-5-methoxybenzaldehyde.

Molecular Properties

Compound Name3-bromo-4-[2-(4-chloro-3-methylphenoxy)ethoxy]-5-methoxybenzaldehyde
PubChem CID2219723
Molecular FormulaC17H16BrClO4
Molecular Weight399.67 g/mol
Exact Mass397.99
IUPAC Name3-bromo-4-[2-(4-chloro-3-methylphenoxy)ethoxy]-5-methoxybenzaldehyde
SMILESCOc1cc(C=O)cc(Br)c1OCCOc1ccc(Cl)c(C)c1
InChIInChI=1S/C17H16BrClO4/c1-11-7-13(3-4-15(11)19)22-5-6-23-17-14(18)8-12(10-20)9-16(17)21-2/h3-4,7-10H,5-6H2,1-2H3
InChIKeyWSGVZDHKBLITOG-UHFFFAOYSA-N
XLogP4.69
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.67
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-4-[2-(2,3-dimethylphenoxy)ethoxy]-5-methoxybenzaldehyde
CID 20985728
3-bromo-4-(2-bromoethoxy)-5-methoxybenzaldehyde
CID 22999184
3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxybenzaldehyde
CID 1276566
[3-chloro-4-[2-(4-chloro-3-methylphenoxy)ethoxy]-5-methoxyphenyl]methanamine
CID 20987890
3-chloro-5-methoxy-4-[2-(4-propylphenoxy)ethoxy]benzaldehyde
CID 20992812
3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxybenzaldehyde
CID 43622437
4-(2-bromoethoxy)-3-chloro-5-methoxybenzaldehyde
CID 22999110
3-chloro-5-methoxy-4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]benzaldehyde
CID 22683491
[[3-bromo-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylideneamino]thiourea
CID 5124817
N-[[3-[2-(4-chloro-3-methylphenoxy)ethoxy]-4-methoxyphenyl]methylidene]hydroxylamine
CID 22681745
3,5-dibromo-4-butoxybenzaldehyde
CID 103601560
4-[2-(4-chloro-3-methylphenoxy)ethoxy]-2-methylaniline
CID 39399817

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[2-(4-chloro-3-methylphenoxy)ethoxy]-5-methoxybenzaldehyde?
The IUPAC name of 3-bromo-4-[2-(4-chloro-3-methylphenoxy)ethoxy]-5-methoxybenzaldehyde (CID 2219723) is 3-bromo-4-[2-(4-chloro-3-methylphenoxy)ethoxy]-5-methoxybenzaldehyde.
What is the SMILES notation for 3-bromo-4-[2-(4-chloro-3-methylphenoxy)ethoxy]-5-methoxybenzaldehyde?
The canonical SMILES for 3-bromo-4-[2-(4-chloro-3-methylphenoxy)ethoxy]-5-methoxybenzaldehyde is COc1cc(C=O)cc(Br)c1OCCOc1ccc(Cl)c(C)c1.
What is the InChIKey of 3-bromo-4-[2-(4-chloro-3-methylphenoxy)ethoxy]-5-methoxybenzaldehyde?
The InChIKey is WSGVZDHKBLITOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClO4/c1-11-7-13(3-4-15(11)19)22-5-6-23-17-14(18)8-12(10-20)9-16(17)21-2/h3-4,7-10H,5-6H2,1-2H3.
What are the key properties of 3-bromo-4-[2-(4-chloro-3-methylphenoxy)ethoxy]-5-methoxybenzaldehyde?
3-bromo-4-[2-(4-chloro-3-methylphenoxy)ethoxy]-5-methoxybenzaldehyde has a molecular weight of 399.67 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[2-(4-chloro-3-methylphenoxy)ethoxy]-5-methoxybenzaldehyde is sourced from PubChem (CID 2219723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).