3-chloro-5-methoxy-4-(2-propoxyethoxy)benzaldehyde

C13H17ClO4 — CID 106453019

IUPAC3-chloro-5-methoxy-4-(2-propoxyethoxy)benzaldehyde
SMILESCCCOCCOc1c(Cl)cc(C=O)cc1OC
InChIInChI=1S/C13H17ClO4/c1-3-4-17-5-6-18-13-11(14)7-10(9-15)8-12(13)16-2/h7-9H,3-6H2,1-2H3
InChIKeyWLFKULVXSIFJAJ-UHFFFAOYSA-N
MW272.73 g/mol
LogP2.97
Rot. Bonds8

About 3-chloro-5-methoxy-4-(2-propoxyethoxy)benzaldehyde

3-chloro-5-methoxy-4-(2-propoxyethoxy)benzaldehyde (PubChem CID 106453019) has the molecular formula C13H17ClO4 and a molecular weight of 272.73 g/mol. Its IUPAC name is 3-chloro-5-methoxy-4-(2-propoxyethoxy)benzaldehyde.

Molecular Properties

Compound Name3-chloro-5-methoxy-4-(2-propoxyethoxy)benzaldehyde
PubChem CID106453019
Molecular FormulaC13H17ClO4
Molecular Weight272.73 g/mol
Exact Mass272.08
IUPAC Name3-chloro-5-methoxy-4-(2-propoxyethoxy)benzaldehyde
SMILESCCCOCCOc1c(Cl)cc(C=O)cc1OC
InChIInChI=1S/C13H17ClO4/c1-3-4-17-5-6-18-13-11(14)7-10(9-15)8-12(13)16-2/h7-9H,3-6H2,1-2H3
InChIKeyWLFKULVXSIFJAJ-UHFFFAOYSA-N
XLogP2.97
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 52.97
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'}

Analyze 3-chloro-5-methoxy-4-(2-propoxyethoxy)benzaldehyde 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

4-(2-bromoethoxy)-3-chloro-5-methoxybenzaldehyde
CID 22999110
3-chloro-4-(2-ethylsulfonylethoxy)-5-methoxybenzaldehyde
CID 43807823
3-chloro-5-methoxy-4-[2-(4-propylphenoxy)ethoxy]benzaldehyde
CID 20992812
3,5-dimethyl-4-(2-propoxyethoxy)benzaldehyde
CID 106453020
3-chloro-5-methoxy-4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]benzaldehyde
CID 22683491
3-(2-chloro-4-formyl-6-methoxyphenoxy)-N-methylpropanamide
CID 62326853
2-(2-chloro-4-formyl-6-methoxyphenoxy)acetic acid
CID 957945
3-chloro-4-(2,2-difluoroethoxy)-5-methoxybenzaldehyde
CID 60922279
4-[(E)-but-2-enoxy]-3-chloro-5-methoxybenzaldehyde
CID 43114907
3-chloro-4-(2-hydroxy-3-methoxypropoxy)-5-methoxybenzaldehyde
CID 63930082
3-chloro-4-(2-hydroxypropoxy)-5-methoxybenzaldehyde
CID 60887072
(NE)-N-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]hydroxylamine
CID 19617932

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methoxy-4-(2-propoxyethoxy)benzaldehyde?
The IUPAC name of 3-chloro-5-methoxy-4-(2-propoxyethoxy)benzaldehyde (CID 106453019) is 3-chloro-5-methoxy-4-(2-propoxyethoxy)benzaldehyde.
What is the SMILES notation for 3-chloro-5-methoxy-4-(2-propoxyethoxy)benzaldehyde?
The canonical SMILES for 3-chloro-5-methoxy-4-(2-propoxyethoxy)benzaldehyde is CCCOCCOc1c(Cl)cc(C=O)cc1OC.
What is the InChIKey of 3-chloro-5-methoxy-4-(2-propoxyethoxy)benzaldehyde?
The InChIKey is WLFKULVXSIFJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO4/c1-3-4-17-5-6-18-13-11(14)7-10(9-15)8-12(13)16-2/h7-9H,3-6H2,1-2H3.
What are the key properties of 3-chloro-5-methoxy-4-(2-propoxyethoxy)benzaldehyde?
3-chloro-5-methoxy-4-(2-propoxyethoxy)benzaldehyde has a molecular weight of 272.73 g/mol, XLogP of 2.97, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-methoxy-4-(2-propoxyethoxy)benzaldehyde is sourced from PubChem (CID 106453019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).