3-chloro-5-ethoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]benzaldehyde

C21H23ClO5 — CID 2228014

IUPAC3-chloro-5-ethoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]benzaldehyde
SMILESC=CCc1ccc(OCCOc2c(Cl)cc(C=O)cc2OCC)c(OC)c1
InChIInChI=1S/C21H23ClO5/c1-4-6-15-7-8-18(19(12-15)24-3)26-9-10-27-21-17(22)11-16(14-23)13-20(21)25-5-2/h4,7-8,11-14H,1,5-6,9-10H2,2-3H3
InChIKeyDBDLJRRXZDMPQV-UHFFFAOYSA-N
MW390.86 g/mol
LogP4.75
Rot. Bonds11

About 3-chloro-5-ethoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]benzaldehyde

3-chloro-5-ethoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]benzaldehyde (PubChem CID 2228014) has the molecular formula C21H23ClO5 and a molecular weight of 390.86 g/mol. Its IUPAC name is 3-chloro-5-ethoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]benzaldehyde.

Molecular Properties

Compound Name3-chloro-5-ethoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]benzaldehyde
PubChem CID2228014
Molecular FormulaC21H23ClO5
Molecular Weight390.86 g/mol
Exact Mass390.12
IUPAC Name3-chloro-5-ethoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]benzaldehyde
SMILESC=CCc1ccc(OCCOc2c(Cl)cc(C=O)cc2OCC)c(OC)c1
InChIInChI=1S/C21H23ClO5/c1-4-6-15-7-8-18(19(12-15)24-3)26-9-10-27-21-17(22)11-16(14-23)13-20(21)25-5-2/h4,7-8,11-14H,1,5-6,9-10H2,2-3H3
InChIKeyDBDLJRRXZDMPQV-UHFFFAOYSA-N
XLogP4.75
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.86
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-propylphenoxy)ethoxy]benzaldehyde
CID 22680981
1-butoxy-2-methoxy-4-prop-2-enylbenzene
CID 3019586
3-chloro-5-methoxy-4-[2-(4-propylphenoxy)ethoxy]benzaldehyde
CID 20992812
2-methoxy-1-[6-(2-methoxy-4-prop-2-enylphenoxy)hexoxy]-4-prop-2-enylbenzene
CID 19906474
3-chloro-5-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]benzaldehyde
CID 22682955
5-[[3-ethoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3919744
2-methoxy-1-pentoxy-4-prop-2-enylbenzene
CID 3024287
potassium;hydride;2-methoxy-4-prop-2-enyl-1-propoxybenzene
CID 175484509
N-ethyl-2-(2-methoxy-4-prop-2-enylphenoxy)ethanamine
CID 6460350
4-methoxy-3-[2-(2,4,6-trichlorophenoxy)ethoxy]benzaldehyde
CID 20985477
4-[2-(4-chloro-2,6-dimethylphenoxy)ethoxy]-3-methoxybenzaldehyde
CID 2283387

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-ethoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]benzaldehyde?
The IUPAC name of 3-chloro-5-ethoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]benzaldehyde (CID 2228014) is 3-chloro-5-ethoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]benzaldehyde.
What is the SMILES notation for 3-chloro-5-ethoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]benzaldehyde?
The canonical SMILES for 3-chloro-5-ethoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]benzaldehyde is C=CCc1ccc(OCCOc2c(Cl)cc(C=O)cc2OCC)c(OC)c1.
What is the InChIKey of 3-chloro-5-ethoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]benzaldehyde?
The InChIKey is DBDLJRRXZDMPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClO5/c1-4-6-15-7-8-18(19(12-15)24-3)26-9-10-27-21-17(22)11-16(14-23)13-20(21)25-5-2/h4,7-8,11-14H,1,5-6,9-10H2,2-3H3.
What are the key properties of 3-chloro-5-ethoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]benzaldehyde?
3-chloro-5-ethoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]benzaldehyde has a molecular weight of 390.86 g/mol, XLogP of 4.75, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-ethoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]benzaldehyde is sourced from PubChem (CID 2228014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).