4-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-chloro-5-ethoxybenzaldehyde

C22H27ClO4 — CID 20988300

IUPAC4-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-chloro-5-ethoxybenzaldehyde
SMILESCCOc1cc(C=O)cc(Cl)c1OCCOc1c(C)cccc1C(C)(C)C
InChIInChI=1S/C22H27ClO4/c1-6-25-19-13-16(14-24)12-18(23)21(19)27-11-10-26-20-15(2)8-7-9-17(20)22(3,4)5/h7-9,12-14H,6,10-11H2,1-5H3
InChIKeyZCYJRCQCNKQJKU-UHFFFAOYSA-N
MW390.91 g/mol
LogP5.61
Rot. Bonds8

About 4-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-chloro-5-ethoxybenzaldehyde

4-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-chloro-5-ethoxybenzaldehyde (PubChem CID 20988300) has the molecular formula C22H27ClO4 and a molecular weight of 390.91 g/mol. Its IUPAC name is 4-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-chloro-5-ethoxybenzaldehyde.

Molecular Properties

Compound Name4-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-chloro-5-ethoxybenzaldehyde
PubChem CID20988300
Molecular FormulaC22H27ClO4
Molecular Weight390.91 g/mol
Exact Mass390.16
IUPAC Name4-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-chloro-5-ethoxybenzaldehyde
SMILESCCOc1cc(C=O)cc(Cl)c1OCCOc1c(C)cccc1C(C)(C)C
InChIInChI=1S/C22H27ClO4/c1-6-25-19-13-16(14-24)12-18(23)21(19)27-11-10-26-20-15(2)8-7-9-17(20)22(3,4)5/h7-9,12-14H,6,10-11H2,1-5H3
InChIKeyZCYJRCQCNKQJKU-UHFFFAOYSA-N
XLogP5.61
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.91
LogP ≤ 55.61
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-chloro-5-ethoxy-4-[2-(4-ethylphenoxy)ethoxy]benzaldehyde
CID 22684417
3-chloro-5-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]benzaldehyde
CID 22682955
3-chloro-5-ethoxy-4-[2-(4-propylphenoxy)ethoxy]benzaldehyde
CID 22680981
3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxybenzaldehyde
CID 883200
2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-methoxybenzaldehyde
CID 20990983
3-chloro-5-ethoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]benzaldehyde
CID 2228014
3-chloro-5-methoxy-4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]benzaldehyde
CID 22683491
3-chloro-5-methoxy-4-(2-propoxyethoxy)benzaldehyde
CID 106453019
(5Z)-1-(4-bromophenyl)-5-[[3-chloro-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 98208449
3-chloro-5-ethoxy-4-fluorobenzaldehyde
CID 164895508
1,5-dichloro-3-ethoxy-2-propoxybenzene
CID 125116590
2-(2-chloro-6-ethoxy-4-formylphenoxy)-N-(2-methoxy-5-methylphenyl)acetamide
CID 28913481

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-chloro-5-ethoxybenzaldehyde?
The IUPAC name of 4-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-chloro-5-ethoxybenzaldehyde (CID 20988300) is 4-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-chloro-5-ethoxybenzaldehyde.
What is the SMILES notation for 4-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-chloro-5-ethoxybenzaldehyde?
The canonical SMILES for 4-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-chloro-5-ethoxybenzaldehyde is CCOc1cc(C=O)cc(Cl)c1OCCOc1c(C)cccc1C(C)(C)C.
What is the InChIKey of 4-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-chloro-5-ethoxybenzaldehyde?
The InChIKey is ZCYJRCQCNKQJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClO4/c1-6-25-19-13-16(14-24)12-18(23)21(19)27-11-10-26-20-15(2)8-7-9-17(20)22(3,4)5/h7-9,12-14H,6,10-11H2,1-5H3.
What are the key properties of 4-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-chloro-5-ethoxybenzaldehyde?
4-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-chloro-5-ethoxybenzaldehyde has a molecular weight of 390.91 g/mol, XLogP of 5.61, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-chloro-5-ethoxybenzaldehyde is sourced from PubChem (CID 20988300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).