ethyl 2-(2-chloro-4-formyl-6-methoxyphenoxy)butanoate

C14H17ClO5 — CID 64662755

IUPACethyl 2-(2-chloro-4-formyl-6-methoxyphenoxy)butanoate
SMILESCCOC(=O)C(CC)Oc1c(Cl)cc(C=O)cc1OC
InChIInChI=1S/C14H17ClO5/c1-4-11(14(17)19-5-2)20-13-10(15)6-9(8-16)7-12(13)18-3/h6-8,11H,4-5H2,1-3H3
InChIKeyAKORSUPVIZPRDE-UHFFFAOYSA-N
MW300.74 g/mol
LogP2.88
Rot. Bonds7

About ethyl 2-(2-chloro-4-formyl-6-methoxyphenoxy)butanoate

ethyl 2-(2-chloro-4-formyl-6-methoxyphenoxy)butanoate (PubChem CID 64662755) has the molecular formula C14H17ClO5 and a molecular weight of 300.74 g/mol. Its IUPAC name is ethyl 2-(2-chloro-4-formyl-6-methoxyphenoxy)butanoate.

Molecular Properties

Compound Nameethyl 2-(2-chloro-4-formyl-6-methoxyphenoxy)butanoate
PubChem CID64662755
Molecular FormulaC14H17ClO5
Molecular Weight300.74 g/mol
Exact Mass300.08
IUPAC Nameethyl 2-(2-chloro-4-formyl-6-methoxyphenoxy)butanoate
SMILESCCOC(=O)C(CC)Oc1c(Cl)cc(C=O)cc1OC
InChIInChI=1S/C14H17ClO5/c1-4-11(14(17)19-5-2)20-13-10(15)6-9(8-16)7-12(13)18-3/h6-8,11H,4-5H2,1-3H3
InChIKeyAKORSUPVIZPRDE-UHFFFAOYSA-N
XLogP2.88
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze ethyl 2-(2-chloro-4-formyl-6-methoxyphenoxy)butanoate 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

methyl (2R)-2-(2-chloro-4-formyl-6-methoxyphenoxy)propanoate
CID 42573597
3-[4-(1-amino-1-oxobutan-2-yl)oxy-3-chloro-5-methoxyphenyl]prop-2-enoic acid
CID 76977017
ethyl 2-(2,6-dichloro-4-hydroxyphenoxy)butanoate
CID 67576525
2-(2-bromo-4-formyl-6-methoxyphenoxy)butanoic acid
CID 64661147
N-carbamoyl-2-(2-chloro-4-formyl-6-methoxyphenoxy)propanamide
CID 43117158
2-(2-chloro-4-formyl-6-methoxyphenoxy)acetic acid
CID 957945
3-chloro-4-(2-hydroxypropoxy)-5-methoxybenzaldehyde
CID 60887072
2-[2-chloro-4-(ethylaminomethyl)-6-methoxyphenoxy]butanamide
CID 62899819
3-chloro-5-methoxy-4-(2-propoxyethoxy)benzaldehyde
CID 106453019
3-chloro-4-(2,2-difluoroethoxy)-5-methoxybenzaldehyde
CID 60922279
3-chloro-4-(2-hydroxy-3-methoxypropoxy)-5-methoxybenzaldehyde
CID 63930082
3-(2-chloro-4-formyl-6-methoxyphenoxy)-2,2-dimethylpropanoic acid
CID 79623698

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-chloro-4-formyl-6-methoxyphenoxy)butanoate?
The IUPAC name of ethyl 2-(2-chloro-4-formyl-6-methoxyphenoxy)butanoate (CID 64662755) is ethyl 2-(2-chloro-4-formyl-6-methoxyphenoxy)butanoate.
What is the SMILES notation for ethyl 2-(2-chloro-4-formyl-6-methoxyphenoxy)butanoate?
The canonical SMILES for ethyl 2-(2-chloro-4-formyl-6-methoxyphenoxy)butanoate is CCOC(=O)C(CC)Oc1c(Cl)cc(C=O)cc1OC.
What is the InChIKey of ethyl 2-(2-chloro-4-formyl-6-methoxyphenoxy)butanoate?
The InChIKey is AKORSUPVIZPRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO5/c1-4-11(14(17)19-5-2)20-13-10(15)6-9(8-16)7-12(13)18-3/h6-8,11H,4-5H2,1-3H3.
What are the key properties of ethyl 2-(2-chloro-4-formyl-6-methoxyphenoxy)butanoate?
ethyl 2-(2-chloro-4-formyl-6-methoxyphenoxy)butanoate has a molecular weight of 300.74 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-chloro-4-formyl-6-methoxyphenoxy)butanoate is sourced from PubChem (CID 64662755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).