4-[3-(4-chlorophenoxy)propoxy]-3-ethoxybenzaldehyde

C18H19ClO4 — CID 2219732

IUPAC4-[3-(4-chlorophenoxy)propoxy]-3-ethoxybenzaldehyde
SMILESCCOc1cc(C=O)ccc1OCCCOc1ccc(Cl)cc1
InChIInChI=1S/C18H19ClO4/c1-2-21-18-12-14(13-20)4-9-17(18)23-11-3-10-22-16-7-5-15(19)6-8-16/h4-9,12-13H,2-3,10-11H2,1H3
InChIKeyDEGIGKGUXSEPAX-UHFFFAOYSA-N
MW334.80 g/mol
LogP4.40
Rot. Bonds9

About 4-[3-(4-chlorophenoxy)propoxy]-3-ethoxybenzaldehyde

4-[3-(4-chlorophenoxy)propoxy]-3-ethoxybenzaldehyde (PubChem CID 2219732) has the molecular formula C18H19ClO4 and a molecular weight of 334.80 g/mol. Its IUPAC name is 4-[3-(4-chlorophenoxy)propoxy]-3-ethoxybenzaldehyde.

Molecular Properties

Compound Name4-[3-(4-chlorophenoxy)propoxy]-3-ethoxybenzaldehyde
PubChem CID2219732
Molecular FormulaC18H19ClO4
Molecular Weight334.80 g/mol
Exact Mass334.10
IUPAC Name4-[3-(4-chlorophenoxy)propoxy]-3-ethoxybenzaldehyde
SMILESCCOc1cc(C=O)ccc1OCCCOc1ccc(Cl)cc1
InChIInChI=1S/C18H19ClO4/c1-2-21-18-12-14(13-20)4-9-17(18)23-11-3-10-22-16-7-5-15(19)6-8-16/h4-9,12-13H,2-3,10-11H2,1H3
InChIKeyDEGIGKGUXSEPAX-UHFFFAOYSA-N
XLogP4.40
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 54.40
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-ethoxy-4-[3-(4-methylphenoxy)propoxy]benzaldehyde
CID 2219731
4-[3-(4-chlorophenoxy)propoxy]-3-ethoxy-5-iodobenzaldehyde
CID 2219736
N-[[4-[2-(4-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]hydroxylamine
CID 20989891
3-ethoxy-4-[6-(2-ethoxy-4-formylphenoxy)hex-3-enoxy]benzaldehyde
CID 168878587
3-ethoxy-4-(3-methylsulfanylpropoxy)benzaldehyde
CID 115650903
4-[(4-chloro-2-fluorophenyl)methoxy]-3-ethoxybenzaldehyde
CID 114849372
N-(4-chlorophenyl)-2-(2-ethoxy-4-formylphenoxy)acetamide
CID 1156887
3,4-di(tetradecoxy)benzaldehyde
CID 23127451
3-(2-ethoxy-4-formylphenoxy)propanoic acid
CID 28701161
3-ethoxy-4-(2-trimethylsilylethoxymethoxy)benzaldehyde
CID 166173195
4-(2-ethoxy-4-formylphenoxy)-3-methoxybenzaldehyde
CID 174408807
3-ethoxy-4-(4-methylhex-3-enoxy)benzaldehyde
CID 168878563

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenoxy)propoxy]-3-ethoxybenzaldehyde?
The IUPAC name of 4-[3-(4-chlorophenoxy)propoxy]-3-ethoxybenzaldehyde (CID 2219732) is 4-[3-(4-chlorophenoxy)propoxy]-3-ethoxybenzaldehyde.
What is the SMILES notation for 4-[3-(4-chlorophenoxy)propoxy]-3-ethoxybenzaldehyde?
The canonical SMILES for 4-[3-(4-chlorophenoxy)propoxy]-3-ethoxybenzaldehyde is CCOc1cc(C=O)ccc1OCCCOc1ccc(Cl)cc1.
What is the InChIKey of 4-[3-(4-chlorophenoxy)propoxy]-3-ethoxybenzaldehyde?
The InChIKey is DEGIGKGUXSEPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO4/c1-2-21-18-12-14(13-20)4-9-17(18)23-11-3-10-22-16-7-5-15(19)6-8-16/h4-9,12-13H,2-3,10-11H2,1H3.
What are the key properties of 4-[3-(4-chlorophenoxy)propoxy]-3-ethoxybenzaldehyde?
4-[3-(4-chlorophenoxy)propoxy]-3-ethoxybenzaldehyde has a molecular weight of 334.80 g/mol, XLogP of 4.40, 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-ethoxybenzaldehyde is sourced from PubChem (CID 2219732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).