4-butoxy-3-ethoxy-5-iodobenzaldehyde

C13H17IO3 — CID 19617695

IUPAC4-butoxy-3-ethoxy-5-iodobenzaldehyde
SMILESCCCCOc1c(I)cc(C=O)cc1OCC
InChIInChI=1S/C13H17IO3/c1-3-5-6-17-13-11(14)7-10(9-15)8-12(13)16-4-2/h7-9H,3-6H2,1-2H3
InChIKeyOYFURJNMLKFNMA-UHFFFAOYSA-N
MW348.18 g/mol
LogP3.68
Rot. Bonds7

About 4-butoxy-3-ethoxy-5-iodobenzaldehyde

4-butoxy-3-ethoxy-5-iodobenzaldehyde (PubChem CID 19617695) has the molecular formula C13H17IO3 and a molecular weight of 348.18 g/mol. Its IUPAC name is 4-butoxy-3-ethoxy-5-iodobenzaldehyde.

Molecular Properties

Compound Name4-butoxy-3-ethoxy-5-iodobenzaldehyde
PubChem CID19617695
Molecular FormulaC13H17IO3
Molecular Weight348.18 g/mol
Exact Mass348.02
IUPAC Name4-butoxy-3-ethoxy-5-iodobenzaldehyde
SMILESCCCCOc1c(I)cc(C=O)cc1OCC
InChIInChI=1S/C13H17IO3/c1-3-5-6-17-13-11(14)7-10(9-15)8-12(13)16-4-2/h7-9H,3-6H2,1-2H3
InChIKeyOYFURJNMLKFNMA-UHFFFAOYSA-N
XLogP3.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.18
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[3-(4-chlorophenoxy)propoxy]-3-ethoxy-5-iodobenzaldehyde
CID 2219736
3-ethoxy-5-iodo-4-[2-(2-methoxyphenoxy)ethoxy]benzaldehyde
CID 165353614
4-butoxy-3-ethoxy-5-prop-2-enylbenzaldehyde
CID 54849624
3,4,5-trihexoxybenzaldehyde
CID 15316903
N-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]hydroxylamine
CID 57360358
3-ethoxy-5-iodo-4-[(3-methylphenyl)methoxy]benzaldehyde
CID 1342243
3-ethoxy-4-hexoxy-5-nitrobenzaldehyde
CID 82057261
3-bromo-5-ethoxy-4-(6-hydroxyhexoxy)benzaldehyde
CID 107703888
1-(3-ethoxy-5-iodo-4-propoxyphenyl)-N-(4-ethoxyphenyl)methanimine
CID 126214958
(4Z)-4-[(4-butoxy-3-ethoxy-5-iodophenyl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one
CID 11838030
4-butoxy-3,5-difluorobenzaldehyde
CID 79018256
3,5-dibromo-4-butoxybenzaldehyde
CID 103601560

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-3-ethoxy-5-iodobenzaldehyde?
The IUPAC name of 4-butoxy-3-ethoxy-5-iodobenzaldehyde (CID 19617695) is 4-butoxy-3-ethoxy-5-iodobenzaldehyde.
What is the SMILES notation for 4-butoxy-3-ethoxy-5-iodobenzaldehyde?
The canonical SMILES for 4-butoxy-3-ethoxy-5-iodobenzaldehyde is CCCCOc1c(I)cc(C=O)cc1OCC.
What is the InChIKey of 4-butoxy-3-ethoxy-5-iodobenzaldehyde?
The InChIKey is OYFURJNMLKFNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IO3/c1-3-5-6-17-13-11(14)7-10(9-15)8-12(13)16-4-2/h7-9H,3-6H2,1-2H3.
What are the key properties of 4-butoxy-3-ethoxy-5-iodobenzaldehyde?
4-butoxy-3-ethoxy-5-iodobenzaldehyde has a molecular weight of 348.18 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-3-ethoxy-5-iodobenzaldehyde is sourced from PubChem (CID 19617695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).