3-[4-[[3-[[4-(2-carboxyethyl)-2-methoxyphenoxy]methyl]-5-(hydroxymethyl)-2,4,6-trimethylphenyl]methoxy]-3-methoxyphenyl]propanoic acid

C32H38O9 — CID 102499941

IUPAC3-[4-[[3-[[4-(2-carboxyethyl)-2-methoxyphenoxy]methyl]-5-(hydroxymethyl)-2,4,6-trimethylphenyl]methoxy]-3-methoxyphenyl]propanoic acid
SMILESCOc1cc(CCC(=O)O)ccc1OCc1c(C)c(CO)c(C)c(COc2ccc(CCC(=O)O)cc2OC)c1C
InChIInChI=1S/C32H38O9/c1-19-24(16-33)20(2)26(18-41-28-11-7-23(9-13-32(36)37)15-30(28)39-5)21(3)25(19)17-40-27-10-6-22(8-12-31(34)35)14-29(27)38-4/h6-7,10-11,14-15,33H,8-9,12-13,16-18H2,1-5H3,(H,34,35)(H,36,37)
InChIKeyPVDOSKUIVPQBSK-UHFFFAOYSA-N
MW566.65 g/mol
LogP5.31
Rot. Bonds15

About 3-[4-[[3-[[4-(2-carboxyethyl)-2-methoxyphenoxy]methyl]-5-(hydroxymethyl)-2,4,6-trimethylphenyl]methoxy]-3-methoxyphenyl]propanoic acid

3-[4-[[3-[[4-(2-carboxyethyl)-2-methoxyphenoxy]methyl]-5-(hydroxymethyl)-2,4,6-trimethylphenyl]methoxy]-3-methoxyphenyl]propanoic acid (PubChem CID 102499941) has the molecular formula C32H38O9 and a molecular weight of 566.65 g/mol. Its IUPAC name is 3-[4-[[3-[[4-(2-carboxyethyl)-2-methoxyphenoxy]methyl]-5-(hydroxymethyl)-2,4,6-trimethylphenyl]methoxy]-3-methoxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-[[4-(2-carboxyethyl)-2-methoxyphenoxy]methyl]-5-(hydroxymethyl)-2,4,6-trimethylphenyl]methoxy]-3-methoxyphenyl]propanoic acid
PubChem CID102499941
Molecular FormulaC32H38O9
Molecular Weight566.65 g/mol
Exact Mass566.25
IUPAC Name3-[4-[[3-[[4-(2-carboxyethyl)-2-methoxyphenoxy]methyl]-5-(hydroxymethyl)-2,4,6-trimethylphenyl]methoxy]-3-methoxyphenyl]propanoic acid
SMILESCOc1cc(CCC(=O)O)ccc1OCc1c(C)c(CO)c(C)c(COc2ccc(CCC(=O)O)cc2OC)c1C
InChIInChI=1S/C32H38O9/c1-19-24(16-33)20(2)26(18-41-28-11-7-23(9-13-32(36)37)15-30(28)39-5)21(3)25(19)17-40-27-10-6-22(8-12-31(34)35)14-29(27)38-4/h6-7,10-11,14-15,33H,8-9,12-13,16-18H2,1-5H3,(H,34,35)(H,36,37)
InChIKeyPVDOSKUIVPQBSK-UHFFFAOYSA-N
XLogP5.31
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.65
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[4-[[3-[[4-(2-carboxyethyl)-2-methoxyphenoxy]methyl]-5-(hydroxymethyl)-2,4,6-trimethylphenyl]methoxy]-3-methoxyphenyl]propanoic acid with MolForge

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Related Compounds

3-(3-methoxy-4-phenylmethoxyphenyl)propanoic acid
CID 2752415
3-[4-(carboxymethoxy)-3-methoxyphenyl]propanoic acid
CID 121016138
4-(3-methoxy-4-phenylmethoxyphenyl)butanoic acid
CID 117484134
4-(4-ethoxy-3-methoxyphenyl)butanoic acid
CID 82265678
3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]propanoic acid
CID 9149869
3-(3-methoxy-4-phenylmethoxyphenyl)propanamide
CID 18442581
6-(3,4-dimethoxyphenyl)hexanoic acid
CID 4577343
4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]butan-2-one
CID 82184682
3-[3-[3-(dimethylamino)propoxy]-4-methoxyphenyl]propanoic acid
CID 22681315
3-[3-methoxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid
CID 22728020
3-(4-hydroxy-3-methoxy-5-methylphenyl)propanoic acid
CID 117300165
3-(3-fluoro-4-methoxyphenyl)propanoic acid;propanedioic acid
CID 67624266

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-[[4-(2-carboxyethyl)-2-methoxyphenoxy]methyl]-5-(hydroxymethyl)-2,4,6-trimethylphenyl]methoxy]-3-methoxyphenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-[[4-(2-carboxyethyl)-2-methoxyphenoxy]methyl]-5-(hydroxymethyl)-2,4,6-trimethylphenyl]methoxy]-3-methoxyphenyl]propanoic acid (CID 102499941) is 3-[4-[[3-[[4-(2-carboxyethyl)-2-methoxyphenoxy]methyl]-5-(hydroxymethyl)-2,4,6-trimethylphenyl]methoxy]-3-methoxyphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-[[4-(2-carboxyethyl)-2-methoxyphenoxy]methyl]-5-(hydroxymethyl)-2,4,6-trimethylphenyl]methoxy]-3-methoxyphenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-[[4-(2-carboxyethyl)-2-methoxyphenoxy]methyl]-5-(hydroxymethyl)-2,4,6-trimethylphenyl]methoxy]-3-methoxyphenyl]propanoic acid is COc1cc(CCC(=O)O)ccc1OCc1c(C)c(CO)c(C)c(COc2ccc(CCC(=O)O)cc2OC)c1C.
What is the InChIKey of 3-[4-[[3-[[4-(2-carboxyethyl)-2-methoxyphenoxy]methyl]-5-(hydroxymethyl)-2,4,6-trimethylphenyl]methoxy]-3-methoxyphenyl]propanoic acid?
The InChIKey is PVDOSKUIVPQBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38O9/c1-19-24(16-33)20(2)26(18-41-28-11-7-23(9-13-32(36)37)15-30(28)39-5)21(3)25(19)17-40-27-10-6-22(8-12-31(34)35)14-29(27)38-4/h6-7,10-11,14-15,33H,8-9,12-13,16-18H2,1-5H3,(H,34,35)(H,36,37).
What are the key properties of 3-[4-[[3-[[4-(2-carboxyethyl)-2-methoxyphenoxy]methyl]-5-(hydroxymethyl)-2,4,6-trimethylphenyl]methoxy]-3-methoxyphenyl]propanoic acid?
3-[4-[[3-[[4-(2-carboxyethyl)-2-methoxyphenoxy]methyl]-5-(hydroxymethyl)-2,4,6-trimethylphenyl]methoxy]-3-methoxyphenyl]propanoic acid has a molecular weight of 566.65 g/mol, XLogP of 5.31, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-[[4-(2-carboxyethyl)-2-methoxyphenoxy]methyl]-5-(hydroxymethyl)-2,4,6-trimethylphenyl]methoxy]-3-methoxyphenyl]propanoic acid is sourced from PubChem (CID 102499941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).