3-[2-(3,4-dimethoxyphenyl)ethoxy]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,6-diphenylhexanoic acid

C34H38N2O6 — CID 139894124

IUPAC3-[2-(3,4-dimethoxyphenyl)ethoxy]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,6-diphenylhexanoic acid
SMILESCOc1ccc(CCOC(CCCc2ccccc2)(c2ccccc2)C(Oc2nc(C)cc(C)n2)C(=O)O)cc1OC
InChIInChI=1S/C34H38N2O6/c1-24-22-25(2)36-33(35-24)42-31(32(37)38)34(28-15-9-6-10-16-28,20-11-14-26-12-7-5-8-13-26)41-21-19-27-17-18-29(39-3)30(23-27)40-4/h5-10,12-13,15-18,22-23,31H,11,14,19-21H2,1-4H3,(H,37,38)
InChIKeyZFWZTWNUSDFTFL-UHFFFAOYSA-N
MW570.69 g/mol
LogP6.12
Rot. Bonds15

About 3-[2-(3,4-dimethoxyphenyl)ethoxy]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,6-diphenylhexanoic acid

3-[2-(3,4-dimethoxyphenyl)ethoxy]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,6-diphenylhexanoic acid (PubChem CID 139894124) has the molecular formula C34H38N2O6 and a molecular weight of 570.69 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethoxy]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,6-diphenylhexanoic acid.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)ethoxy]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,6-diphenylhexanoic acid
PubChem CID139894124
Molecular FormulaC34H38N2O6
Molecular Weight570.69 g/mol
Exact Mass570.27
IUPAC Name3-[2-(3,4-dimethoxyphenyl)ethoxy]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,6-diphenylhexanoic acid
SMILESCOc1ccc(CCOC(CCCc2ccccc2)(c2ccccc2)C(Oc2nc(C)cc(C)n2)C(=O)O)cc1OC
InChIInChI=1S/C34H38N2O6/c1-24-22-25(2)36-33(35-24)42-31(32(37)38)34(28-15-9-6-10-16-28,20-11-14-26-12-7-5-8-13-26)41-21-19-27-17-18-29(39-3)30(23-27)40-4/h5-10,12-13,15-18,22-23,31H,11,14,19-21H2,1-4H3,(H,37,38)
InChIKeyZFWZTWNUSDFTFL-UHFFFAOYSA-N
XLogP6.12
TPSA100.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.69
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-(4-methoxy-6-methylpyrimidin-2-yl)oxy-3,6-diphenyl-3-[2-(3,4,5-trimethoxyphenyl)ethoxy]hexanoic acid
CID 10218791
3-[3-(4-chlorophenyl)propoxy]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,3-diphenylpropanoic acid
CID 18756226
2-(4,6-dimethylpyrimidin-2-yl)oxy-3-[2-(4-ethoxyphenyl)ethoxy]-3,3-diphenylpropanoic acid
CID 18756206
3-benzyl-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-4-phenylbutanoic acid
CID 174746694
3-[2-[4-(carboxymethoxy)-3-methoxyphenyl]ethoxy]-2-hydroxy-3,3-diphenylpropanoic acid
CID 10766624
(2R)-2-acetyl-5-[3-(3,4-dimethoxyphenyl)propylamino]-2-phenylpentanenitrile
CID 139909933
3-amino-2-(4-methoxy-6-methylpyrimidin-2-yl)oxy-3,3-diphenylpropanoic acid
CID 15860373
(2S)-3-methoxy-2-[4-methyl-6-(trideuteriomethyl)pyrimidin-2-yl]oxy-3,3-diphenylpropanoic acid
CID 25217500
2-[3-methoxy-4-(3-phenylpropoxy)phenyl]acetate
CID 7139445
2-[4-(hydroxymethyl)-6-methylpyrimidin-2-yl]oxy-3-methoxy-3,3-diphenylpropanoic acid
CID 25183520
(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoic acid;(1S)-1-phenylethanamine
CID 53389537
methyl 3-[2-(4-ethoxy-3-methoxyphenyl)ethoxy]-2-hydroxy-3,3-diphenylpropanoate
CID 10837265

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethoxy]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,6-diphenylhexanoic acid?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethoxy]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,6-diphenylhexanoic acid (CID 139894124) is 3-[2-(3,4-dimethoxyphenyl)ethoxy]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,6-diphenylhexanoic acid.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)ethoxy]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,6-diphenylhexanoic acid?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)ethoxy]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,6-diphenylhexanoic acid is COc1ccc(CCOC(CCCc2ccccc2)(c2ccccc2)C(Oc2nc(C)cc(C)n2)C(=O)O)cc1OC.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)ethoxy]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,6-diphenylhexanoic acid?
The InChIKey is ZFWZTWNUSDFTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2O6/c1-24-22-25(2)36-33(35-24)42-31(32(37)38)34(28-15-9-6-10-16-28,20-11-14-26-12-7-5-8-13-26)41-21-19-27-17-18-29(39-3)30(23-27)40-4/h5-10,12-13,15-18,22-23,31H,11,14,19-21H2,1-4H3,(H,37,38).
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)ethoxy]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,6-diphenylhexanoic acid?
3-[2-(3,4-dimethoxyphenyl)ethoxy]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,6-diphenylhexanoic acid has a molecular weight of 570.69 g/mol, XLogP of 6.12, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyphenyl)ethoxy]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,6-diphenylhexanoic acid is sourced from PubChem (CID 139894124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).