ethyl 3-chloro-4-(3,4-dimethoxyphenyl)butanoate

C14H19ClO4 — CID 82352130

IUPACethyl 3-chloro-4-(3,4-dimethoxyphenyl)butanoate
SMILESCCOC(=O)CC(Cl)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C14H19ClO4/c1-4-19-14(16)9-11(15)7-10-5-6-12(17-2)13(8-10)18-3/h5-6,8,11H,4,7,9H2,1-3H3
InChIKeyRNBIOBUOLCLGGY-UHFFFAOYSA-N
MW286.75 g/mol
LogP2.81
Rot. Bonds7

About ethyl 3-chloro-4-(3,4-dimethoxyphenyl)butanoate

ethyl 3-chloro-4-(3,4-dimethoxyphenyl)butanoate (PubChem CID 82352130) has the molecular formula C14H19ClO4 and a molecular weight of 286.75 g/mol. Its IUPAC name is ethyl 3-chloro-4-(3,4-dimethoxyphenyl)butanoate.

Molecular Properties

Compound Nameethyl 3-chloro-4-(3,4-dimethoxyphenyl)butanoate
PubChem CID82352130
Molecular FormulaC14H19ClO4
Molecular Weight286.75 g/mol
Exact Mass286.10
IUPAC Nameethyl 3-chloro-4-(3,4-dimethoxyphenyl)butanoate
SMILESCCOC(=O)CC(Cl)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C14H19ClO4/c1-4-19-14(16)9-11(15)7-10-5-6-12(17-2)13(8-10)18-3/h5-6,8,11H,4,7,9H2,1-3H3
InChIKeyRNBIOBUOLCLGGY-UHFFFAOYSA-N
XLogP2.81
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.75
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-chloro-4-(3,4-diethoxyphenyl)butanoate
CID 82352083
ethyl 4-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)butanoate
CID 139755325
3-chloro-4-(3,4-dimethoxyphenyl)butan-2-one
CID 82185003
methyl 3-(3,4-dimethoxyphenyl)-2-[(3-ethoxy-3-oxopropanoyl)amino]propanoate
CID 68616290
ethyl (3R)-3-amino-5-(3,4-dimethoxyphenyl)pentanoate
CID 23533716
2-chloro-3-(3,4-dimethoxyphenyl)propanoic acid
CID 83969809
4-(2-chloro-4-ethoxybutyl)-1,2-dimethoxybenzene
CID 55151581
3-[(3,4-dimethoxyphenyl)methyl]pentane-2,4-dione
CID 137479905
ethyl 2-[4-(2-aminobutyl)-2-methoxyphenoxy]acetate
CID 60906795
4-(2-chlorobutyl)-2-ethoxy-1-methoxybenzene
CID 82161430
ethyl 5-(3,4-dimethoxyphenyl)pentanoate
CID 15833333
2-amino-3-(3,4-dimethoxyphenyl)propanamide
CID 14132751

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-4-(3,4-dimethoxyphenyl)butanoate?
The IUPAC name of ethyl 3-chloro-4-(3,4-dimethoxyphenyl)butanoate (CID 82352130) is ethyl 3-chloro-4-(3,4-dimethoxyphenyl)butanoate.
What is the SMILES notation for ethyl 3-chloro-4-(3,4-dimethoxyphenyl)butanoate?
The canonical SMILES for ethyl 3-chloro-4-(3,4-dimethoxyphenyl)butanoate is CCOC(=O)CC(Cl)Cc1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl 3-chloro-4-(3,4-dimethoxyphenyl)butanoate?
The InChIKey is RNBIOBUOLCLGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO4/c1-4-19-14(16)9-11(15)7-10-5-6-12(17-2)13(8-10)18-3/h5-6,8,11H,4,7,9H2,1-3H3.
What are the key properties of ethyl 3-chloro-4-(3,4-dimethoxyphenyl)butanoate?
ethyl 3-chloro-4-(3,4-dimethoxyphenyl)butanoate has a molecular weight of 286.75 g/mol, XLogP of 2.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-4-(3,4-dimethoxyphenyl)butanoate is sourced from PubChem (CID 82352130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).