2-(3,4-dimethoxyphenyl)-3-(3-methoxy-2-propoxyphenyl)propanoic acid

C21H26O6 — CID 20985305

IUPAC2-(3,4-dimethoxyphenyl)-3-(3-methoxy-2-propoxyphenyl)propanoic acid
SMILESCCCOc1c(CC(C(=O)O)c2ccc(OC)c(OC)c2)cccc1OC
InChIInChI=1S/C21H26O6/c1-5-11-27-20-15(7-6-8-18(20)25-3)12-16(21(22)23)14-9-10-17(24-2)19(13-14)26-4/h6-10,13,16H,5,11-12H2,1-4H3,(H,22,23)
InChIKeyNRNUDLIKLHIYMJ-UHFFFAOYSA-N
MW374.43 g/mol
LogP3.91
Rot. Bonds10

About 2-(3,4-dimethoxyphenyl)-3-(3-methoxy-2-propoxyphenyl)propanoic acid

2-(3,4-dimethoxyphenyl)-3-(3-methoxy-2-propoxyphenyl)propanoic acid (PubChem CID 20985305) has the molecular formula C21H26O6 and a molecular weight of 374.43 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-3-(3-methoxy-2-propoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-3-(3-methoxy-2-propoxyphenyl)propanoic acid
PubChem CID20985305
Molecular FormulaC21H26O6
Molecular Weight374.43 g/mol
Exact Mass374.17
IUPAC Name2-(3,4-dimethoxyphenyl)-3-(3-methoxy-2-propoxyphenyl)propanoic acid
SMILESCCCOc1c(CC(C(=O)O)c2ccc(OC)c(OC)c2)cccc1OC
InChIInChI=1S/C21H26O6/c1-5-11-27-20-15(7-6-8-18(20)25-3)12-16(21(22)23)14-9-10-17(24-2)19(13-14)26-4/h6-10,13,16H,5,11-12H2,1-4H3,(H,22,23)
InChIKeyNRNUDLIKLHIYMJ-UHFFFAOYSA-N
XLogP3.91
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-fluoro-4-methylphenyl)-3-(3-methoxy-2-propoxyphenyl)propanoic acid
CID 112720099
3-(2-methoxy-3-propoxyphenyl)-2-phenylpropanoic acid
CID 82160468
3-(2-ethoxy-3-methoxyphenyl)-2-phenylpropanoic acid
CID 20984694
3-(2-ethoxy-3-methoxyphenyl)-2-(4-ethylphenyl)propanoic acid
CID 83951759
3-(2,3-dimethoxyphenyl)-2-(3-fluoro-4-methylphenyl)propanoic acid
CID 83951379
3-(2,5-dimethoxyphenyl)-2-(3,4-dimethoxyphenyl)propanoic acid
CID 112721448
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dimethoxyphenyl)propanoic acid
CID 83951389
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-(2-propoxyphenyl)propanoic acid
CID 83954423
2-amino-3-[3-methoxy-2-(2-methoxyethoxy)phenyl]propanoic acid
CID 54846591
2-(3-hydroxyphenyl)-3-(2-methoxyphenyl)propanoic acid
CID 83951203

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-3-(3-methoxy-2-propoxyphenyl)propanoic acid?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-3-(3-methoxy-2-propoxyphenyl)propanoic acid (CID 20985305) is 2-(3,4-dimethoxyphenyl)-3-(3-methoxy-2-propoxyphenyl)propanoic acid.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-3-(3-methoxy-2-propoxyphenyl)propanoic acid?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-3-(3-methoxy-2-propoxyphenyl)propanoic acid is CCCOc1c(CC(C(=O)O)c2ccc(OC)c(OC)c2)cccc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-3-(3-methoxy-2-propoxyphenyl)propanoic acid?
The InChIKey is NRNUDLIKLHIYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O6/c1-5-11-27-20-15(7-6-8-18(20)25-3)12-16(21(22)23)14-9-10-17(24-2)19(13-14)26-4/h6-10,13,16H,5,11-12H2,1-4H3,(H,22,23).
What are the key properties of 2-(3,4-dimethoxyphenyl)-3-(3-methoxy-2-propoxyphenyl)propanoic acid?
2-(3,4-dimethoxyphenyl)-3-(3-methoxy-2-propoxyphenyl)propanoic acid has a molecular weight of 374.43 g/mol, XLogP of 3.91, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-3-(3-methoxy-2-propoxyphenyl)propanoic acid is sourced from PubChem (CID 20985305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).