3-[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]-2-(4-methoxyphenyl)propanoic acid

C22H29NO5 — CID 20988635

IUPAC3-[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]-2-(4-methoxyphenyl)propanoic acid
SMILESCCOc1cc(CC(C(=O)O)c2ccc(OC)cc2)ccc1OCCN(C)C
InChIInChI=1S/C22H29NO5/c1-5-27-21-15-16(6-11-20(21)28-13-12-23(2)3)14-19(22(24)25)17-7-9-18(26-4)10-8-17/h6-11,15,19H,5,12-14H2,1-4H3,(H,24,25)
InChIKeyHWJAUTWXKWSYSR-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.45
Rot. Bonds11

About 3-[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]-2-(4-methoxyphenyl)propanoic acid

3-[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]-2-(4-methoxyphenyl)propanoic acid (PubChem CID 20988635) has the molecular formula C22H29NO5 and a molecular weight of 387.48 g/mol. Its IUPAC name is 3-[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]-2-(4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]-2-(4-methoxyphenyl)propanoic acid
PubChem CID20988635
Molecular FormulaC22H29NO5
Molecular Weight387.48 g/mol
Exact Mass387.20
IUPAC Name3-[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]-2-(4-methoxyphenyl)propanoic acid
SMILESCCOc1cc(CC(C(=O)O)c2ccc(OC)cc2)ccc1OCCN(C)C
InChIInChI=1S/C22H29NO5/c1-5-27-21-15-16(6-11-20(21)28-13-12-23(2)3)14-19(22(24)25)17-7-9-18(26-4)10-8-17/h6-11,15,19H,5,12-14H2,1-4H3,(H,24,25)
InChIKeyHWJAUTWXKWSYSR-UHFFFAOYSA-N
XLogP3.45
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[3-(dimethylamino)propoxy]-4-methoxyphenyl]-2-phenylpropanoic acid
CID 22686314
3-(3-ethoxy-4-methoxyphenyl)-2-(4-ethylphenyl)propanoic acid
CID 83951268
3-(3,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)propanoic acid
CID 82140602
3-(4-ethoxy-3-methoxyphenyl)-2-(4-hydroxyphenyl)propanoic acid
CID 83951979
3-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-2-phenylpropanoic acid
CID 22682030
3-(4-methoxy-3-propoxyphenyl)-2-phenylpropanoic acid
CID 22684522
2-(4-fluorophenyl)-3-(4-methoxy-3-propoxyphenyl)propanoic acid
CID 82160495
2-(4-aminophenyl)-3-(4-methoxy-3-propoxyphenyl)propanoic acid
CID 83953929
3-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]-2-thiophen-2-ylpropanoic acid
CID 22681229
3-[4-(4-methoxyphenoxy)phenyl]-2-(4-methoxyphenyl)propanoic acid
CID 20986100
3-(2,5-dimethoxyphenyl)-2-(4-ethoxyphenyl)propanoic acid
CID 82141853
methyl 2-amino-3-[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]propanoate
CID 170884590

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]-2-(4-methoxyphenyl)propanoic acid?
The IUPAC name of 3-[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]-2-(4-methoxyphenyl)propanoic acid (CID 20988635) is 3-[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]-2-(4-methoxyphenyl)propanoic acid.
What is the SMILES notation for 3-[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]-2-(4-methoxyphenyl)propanoic acid?
The canonical SMILES for 3-[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]-2-(4-methoxyphenyl)propanoic acid is CCOc1cc(CC(C(=O)O)c2ccc(OC)cc2)ccc1OCCN(C)C.
What is the InChIKey of 3-[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]-2-(4-methoxyphenyl)propanoic acid?
The InChIKey is HWJAUTWXKWSYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO5/c1-5-27-21-15-16(6-11-20(21)28-13-12-23(2)3)14-19(22(24)25)17-7-9-18(26-4)10-8-17/h6-11,15,19H,5,12-14H2,1-4H3,(H,24,25).
What are the key properties of 3-[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]-2-(4-methoxyphenyl)propanoic acid?
3-[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]-2-(4-methoxyphenyl)propanoic acid has a molecular weight of 387.48 g/mol, XLogP of 3.45, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]-2-(4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 20988635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).