4-[3-(4-chlorophenoxy)propoxy]-3-ethoxy-5-iodobenzaldehyde

C18H18ClIO4 — CID 2219736

IUPAC4-[3-(4-chlorophenoxy)propoxy]-3-ethoxy-5-iodobenzaldehyde
SMILESCCOc1cc(C=O)cc(I)c1OCCCOc1ccc(Cl)cc1
InChIInChI=1S/C18H18ClIO4/c1-2-22-17-11-13(12-21)10-16(20)18(17)24-9-3-8-23-15-6-4-14(19)5-7-15/h4-7,10-12H,2-3,8-9H2,1H3
InChIKeyIRVCKBXDOOTDIB-UHFFFAOYSA-N
MW460.70 g/mol
LogP5.00
Rot. Bonds9

About 4-[3-(4-chlorophenoxy)propoxy]-3-ethoxy-5-iodobenzaldehyde

4-[3-(4-chlorophenoxy)propoxy]-3-ethoxy-5-iodobenzaldehyde (PubChem CID 2219736) has the molecular formula C18H18ClIO4 and a molecular weight of 460.70 g/mol. Its IUPAC name is 4-[3-(4-chlorophenoxy)propoxy]-3-ethoxy-5-iodobenzaldehyde.

Molecular Properties

Compound Name4-[3-(4-chlorophenoxy)propoxy]-3-ethoxy-5-iodobenzaldehyde
PubChem CID2219736
Molecular FormulaC18H18ClIO4
Molecular Weight460.70 g/mol
Exact Mass459.99
IUPAC Name4-[3-(4-chlorophenoxy)propoxy]-3-ethoxy-5-iodobenzaldehyde
SMILESCCOc1cc(C=O)cc(I)c1OCCCOc1ccc(Cl)cc1
InChIInChI=1S/C18H18ClIO4/c1-2-22-17-11-13(12-21)10-16(20)18(17)24-9-3-8-23-15-6-4-14(19)5-7-15/h4-7,10-12H,2-3,8-9H2,1H3
InChIKeyIRVCKBXDOOTDIB-UHFFFAOYSA-N
XLogP5.00
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.70
LogP ≤ 55.00
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-butoxy-3-ethoxy-5-iodobenzaldehyde
CID 19617695
4-[3-(4-chlorophenoxy)propoxy]-3-ethoxybenzaldehyde
CID 2219732
3-chloro-5-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]benzaldehyde
CID 22682955
3-chloro-5-ethoxy-4-[2-(4-ethylphenoxy)ethoxy]benzaldehyde
CID 22684417
3-ethoxy-5-iodo-4-[2-(2-methoxyphenoxy)ethoxy]benzaldehyde
CID 165353614
3-chloro-5-ethoxy-4-[2-(4-propylphenoxy)ethoxy]benzaldehyde
CID 22680981
methyl N-[(Z)-[3-chloro-4-[3-(4-chlorophenoxy)propoxy]-5-ethoxyphenyl]methylideneamino]carbamate
CID 6300387
1-(3-ethoxy-5-iodo-4-propoxyphenyl)-N-(4-ethoxyphenyl)methanimine
CID 126214958
3-ethoxy-5-iodo-4-[(3-methylphenyl)methoxy]benzaldehyde
CID 1342243
3-ethoxy-4-[3-(4-methylphenoxy)propoxy]benzaldehyde
CID 2219731
5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 4016243
1-(3-ethoxy-5-iodo-4-propoxyphenyl)-N-(4-phenoxyphenyl)methanimine
CID 126223775

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenoxy)propoxy]-3-ethoxy-5-iodobenzaldehyde?
The IUPAC name of 4-[3-(4-chlorophenoxy)propoxy]-3-ethoxy-5-iodobenzaldehyde (CID 2219736) is 4-[3-(4-chlorophenoxy)propoxy]-3-ethoxy-5-iodobenzaldehyde.
What is the SMILES notation for 4-[3-(4-chlorophenoxy)propoxy]-3-ethoxy-5-iodobenzaldehyde?
The canonical SMILES for 4-[3-(4-chlorophenoxy)propoxy]-3-ethoxy-5-iodobenzaldehyde is CCOc1cc(C=O)cc(I)c1OCCCOc1ccc(Cl)cc1.
What is the InChIKey of 4-[3-(4-chlorophenoxy)propoxy]-3-ethoxy-5-iodobenzaldehyde?
The InChIKey is IRVCKBXDOOTDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClIO4/c1-2-22-17-11-13(12-21)10-16(20)18(17)24-9-3-8-23-15-6-4-14(19)5-7-15/h4-7,10-12H,2-3,8-9H2,1H3.
What are the key properties of 4-[3-(4-chlorophenoxy)propoxy]-3-ethoxy-5-iodobenzaldehyde?
4-[3-(4-chlorophenoxy)propoxy]-3-ethoxy-5-iodobenzaldehyde has a molecular weight of 460.70 g/mol, XLogP of 5.00, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenoxy)propoxy]-3-ethoxy-5-iodobenzaldehyde is sourced from PubChem (CID 2219736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).