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

C21H26O5 — CID 139755325

IUPACethyl 4-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)butanoate
SMILESCCOC(=O)CC(Cc1ccc(OC)c(OC)c1)c1ccc(OC)cc1
InChIInChI=1S/C21H26O5/c1-5-26-21(22)14-17(16-7-9-18(23-2)10-8-16)12-15-6-11-19(24-3)20(13-15)25-4/h6-11,13,17H,5,12,14H2,1-4H3
InChIKeyNMJZNJBDAAWTJA-UHFFFAOYSA-N
MW358.43 g/mol
LogP3.99
Rot. Bonds9

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

ethyl 4-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)butanoate (PubChem CID 139755325) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is ethyl 4-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)butanoate.

Molecular Properties

Compound Nameethyl 4-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)butanoate
PubChem CID139755325
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Nameethyl 4-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)butanoate
SMILESCCOC(=O)CC(Cc1ccc(OC)c(OC)c1)c1ccc(OC)cc1
InChIInChI=1S/C21H26O5/c1-5-26-21(22)14-17(16-7-9-18(23-2)10-8-16)12-15-6-11-19(24-3)20(13-15)25-4/h6-11,13,17H,5,12,14H2,1-4H3
InChIKeyNMJZNJBDAAWTJA-UHFFFAOYSA-N
XLogP3.99
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-chloro-4-(3,4-dimethoxyphenyl)butanoate
CID 82352130
ethyl (3R)-3-amino-5-(3,4-dimethoxyphenyl)pentanoate
CID 23533716
1-(3,4-dimethoxyphenyl)-4-hydroxy-4-(4-methoxyphenyl)butan-2-one
CID 10449310
methyl 3-(3,4-dimethoxyphenyl)-2-[(3-ethoxy-3-oxopropanoyl)amino]propanoate
CID 68616290
3-(3,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)propanoic acid
CID 82140602
ethyl 5-(3,4-dimethoxyphenyl)pentanoate
CID 15833333
ethyl 4-(3-fluoro-4-methoxyphenyl)-3-(4-methoxyphenyl)-2-methylbutanoate
CID 67000053
ethyl (3R)-3-hydroxy-5-(4-methoxyphenyl)pentanoate
CID 10015086
ethyl 2-[4-(2-aminobutyl)-2-methoxyphenoxy]acetate
CID 60906795
1-(3,4-dimethoxyphenyl)-2-methylpentan-3-one
CID 79019340
2-amino-3-(3,4-dimethoxyphenyl)propanamide
CID 14132751
4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one
CID 11276143

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)butanoate?
The IUPAC name of ethyl 4-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)butanoate (CID 139755325) is ethyl 4-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)butanoate.
What is the SMILES notation for ethyl 4-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)butanoate?
The canonical SMILES for ethyl 4-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)butanoate is CCOC(=O)CC(Cc1ccc(OC)c(OC)c1)c1ccc(OC)cc1.
What is the InChIKey of ethyl 4-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)butanoate?
The InChIKey is NMJZNJBDAAWTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O5/c1-5-26-21(22)14-17(16-7-9-18(23-2)10-8-16)12-15-6-11-19(24-3)20(13-15)25-4/h6-11,13,17H,5,12,14H2,1-4H3.
What are the key properties of ethyl 4-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)butanoate?
ethyl 4-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)butanoate has a molecular weight of 358.43 g/mol, XLogP of 3.99, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)butanoate is sourced from PubChem (CID 139755325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).