5-chloro-2-(2-ethoxyethoxy)-3-prop-2-enylbenzaldehyde

C14H17ClO3 — CID 54850175

IUPAC5-chloro-2-(2-ethoxyethoxy)-3-prop-2-enylbenzaldehyde
SMILESC=CCc1cc(Cl)cc(C=O)c1OCCOCC
InChIInChI=1S/C14H17ClO3/c1-3-5-11-8-13(15)9-12(10-16)14(11)18-7-6-17-4-2/h3,8-10H,1,4-7H2,2H3
InChIKeyVJIQQNMGNAEPIR-UHFFFAOYSA-N
MW268.74 g/mol
LogP3.30
Rot. Bonds8

About 5-chloro-2-(2-ethoxyethoxy)-3-prop-2-enylbenzaldehyde

5-chloro-2-(2-ethoxyethoxy)-3-prop-2-enylbenzaldehyde (PubChem CID 54850175) has the molecular formula C14H17ClO3 and a molecular weight of 268.74 g/mol. Its IUPAC name is 5-chloro-2-(2-ethoxyethoxy)-3-prop-2-enylbenzaldehyde.

Molecular Properties

Compound Name5-chloro-2-(2-ethoxyethoxy)-3-prop-2-enylbenzaldehyde
PubChem CID54850175
Molecular FormulaC14H17ClO3
Molecular Weight268.74 g/mol
Exact Mass268.09
IUPAC Name5-chloro-2-(2-ethoxyethoxy)-3-prop-2-enylbenzaldehyde
SMILESC=CCc1cc(Cl)cc(C=O)c1OCCOCC
InChIInChI=1S/C14H17ClO3/c1-3-5-11-8-13(15)9-12(10-16)14(11)18-7-6-17-4-2/h3,8-10H,1,4-7H2,2H3
InChIKeyVJIQQNMGNAEPIR-UHFFFAOYSA-N
XLogP3.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 53.30
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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-chloro-2-(2-ethoxyethoxy)-3-prop-2-enylbenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-butan-2-yl-2-(2-ethoxyethoxy)-3-prop-2-enylbenzaldehyde
CID 54850243
5-butan-2-yl-3-prop-2-enyl-2-propoxybenzaldehyde
CID 54850185
3-bromo-5-chloro-2-ethoxybenzaldehyde
CID 22134786
5-methyl-2-(2-phenylethoxy)-3-prop-2-enylbenzaldehyde
CID 54849840
4-chloro-1-ethoxy-2-prop-2-enylbenzene
CID 91657308
1-[4-(2-ethoxyethoxy)-3-prop-2-enylphenyl]ethanone
CID 54849524
3-methyl-5-prop-2-enyl-4-propoxybenzaldehyde
CID 54850083
5-ethyl-2-phenylmethoxy-3-prop-2-enylbenzaldehyde
CID 22039321
3,5-dichloro-2-(3-methylbutoxy)benzaldehyde
CID 43515922
4-butoxy-3-ethoxy-5-prop-2-enylbenzaldehyde
CID 54849624
2-[5-chloro-2-(2-ethoxyethoxy)-3-methoxyphenyl]ethanamine
CID 104666878
5-chloro-2-(2-ethylsulfonylethoxy)-3-methoxybenzaldehyde
CID 104665382

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2-ethoxyethoxy)-3-prop-2-enylbenzaldehyde?
The IUPAC name of 5-chloro-2-(2-ethoxyethoxy)-3-prop-2-enylbenzaldehyde (CID 54850175) is 5-chloro-2-(2-ethoxyethoxy)-3-prop-2-enylbenzaldehyde.
What is the SMILES notation for 5-chloro-2-(2-ethoxyethoxy)-3-prop-2-enylbenzaldehyde?
The canonical SMILES for 5-chloro-2-(2-ethoxyethoxy)-3-prop-2-enylbenzaldehyde is C=CCc1cc(Cl)cc(C=O)c1OCCOCC.
What is the InChIKey of 5-chloro-2-(2-ethoxyethoxy)-3-prop-2-enylbenzaldehyde?
The InChIKey is VJIQQNMGNAEPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO3/c1-3-5-11-8-13(15)9-12(10-16)14(11)18-7-6-17-4-2/h3,8-10H,1,4-7H2,2H3.
What are the key properties of 5-chloro-2-(2-ethoxyethoxy)-3-prop-2-enylbenzaldehyde?
5-chloro-2-(2-ethoxyethoxy)-3-prop-2-enylbenzaldehyde has a molecular weight of 268.74 g/mol, XLogP of 3.30, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2-ethoxyethoxy)-3-prop-2-enylbenzaldehyde is sourced from PubChem (CID 54850175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).