3-chloro-5-methoxy-4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]benzaldehyde

C21H25ClO4 — CID 22683491

IUPAC3-chloro-5-methoxy-4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]benzaldehyde
SMILESCCC(C)(C)c1ccc(OCCOc2c(Cl)cc(C=O)cc2OC)cc1
InChIInChI=1S/C21H25ClO4/c1-5-21(2,3)16-6-8-17(9-7-16)25-10-11-26-20-18(22)12-15(14-23)13-19(20)24-4/h6-9,12-14H,5,10-11H2,1-4H3
InChIKeyYMYCHZHCGYUMIL-UHFFFAOYSA-N
MW376.88 g/mol
LogP5.31
Rot. Bonds9

About 3-chloro-5-methoxy-4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]benzaldehyde

3-chloro-5-methoxy-4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]benzaldehyde (PubChem CID 22683491) has the molecular formula C21H25ClO4 and a molecular weight of 376.88 g/mol. Its IUPAC name is 3-chloro-5-methoxy-4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]benzaldehyde.

Molecular Properties

Compound Name3-chloro-5-methoxy-4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]benzaldehyde
PubChem CID22683491
Molecular FormulaC21H25ClO4
Molecular Weight376.88 g/mol
Exact Mass376.14
IUPAC Name3-chloro-5-methoxy-4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]benzaldehyde
SMILESCCC(C)(C)c1ccc(OCCOc2c(Cl)cc(C=O)cc2OC)cc1
InChIInChI=1S/C21H25ClO4/c1-5-21(2,3)16-6-8-17(9-7-16)25-10-11-26-20-18(22)12-15(14-23)13-19(20)24-4/h6-9,12-14H,5,10-11H2,1-4H3
InChIKeyYMYCHZHCGYUMIL-UHFFFAOYSA-N
XLogP5.31
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.88
LogP ≤ 55.31
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

4-butoxy-3-methoxy-5-[4-(2-methylbutan-2-yl)phenoxy]benzaldehyde
CID 7139107
3-chloro-5-methoxy-4-[2-(4-propylphenoxy)ethoxy]benzaldehyde
CID 20992812
3-chloro-5-methoxy-4-(2-propoxyethoxy)benzaldehyde
CID 106453019
3-chloro-5-ethoxy-4-[2-(4-ethylphenoxy)ethoxy]benzaldehyde
CID 22684417
3-chloro-5-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]benzaldehyde
CID 22682955
4-(2-bromoethoxy)-3-chloro-5-methoxybenzaldehyde
CID 22999110
3-chloro-4-(2-ethylsulfonylethoxy)-5-methoxybenzaldehyde
CID 43807823
3-chloro-5-ethoxy-4-[2-(4-propylphenoxy)ethoxy]benzaldehyde
CID 22680981
3-bromo-4-[2-(4-chloro-3-methylphenoxy)ethoxy]-5-methoxybenzaldehyde
CID 2219723
3-chloro-5-methoxy-4-[(2-methylpropan-2-yl)oxy]benzaldehyde
CID 82037921
3-(2-chloro-4-formyl-6-methoxyphenoxy)-2,2-dimethylpropanoic acid
CID 79623698
2-[4-[2-(4-tert-butylphenoxy)ethoxy]-3-chloro-5-methoxyphenyl]ethanamine
CID 20985649

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methoxy-4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]benzaldehyde?
The IUPAC name of 3-chloro-5-methoxy-4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]benzaldehyde (CID 22683491) is 3-chloro-5-methoxy-4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]benzaldehyde.
What is the SMILES notation for 3-chloro-5-methoxy-4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]benzaldehyde?
The canonical SMILES for 3-chloro-5-methoxy-4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]benzaldehyde is CCC(C)(C)c1ccc(OCCOc2c(Cl)cc(C=O)cc2OC)cc1.
What is the InChIKey of 3-chloro-5-methoxy-4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]benzaldehyde?
The InChIKey is YMYCHZHCGYUMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClO4/c1-5-21(2,3)16-6-8-17(9-7-16)25-10-11-26-20-18(22)12-15(14-23)13-19(20)24-4/h6-9,12-14H,5,10-11H2,1-4H3.
What are the key properties of 3-chloro-5-methoxy-4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]benzaldehyde?
3-chloro-5-methoxy-4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]benzaldehyde has a molecular weight of 376.88 g/mol, XLogP of 5.31, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-methoxy-4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]benzaldehyde is sourced from PubChem (CID 22683491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).