3-[3-(2-carboxyethyl)-5-[(2-methoxyphenyl)methyl]phenyl]propanoic acid

C20H22O5 — CID 67636560

IUPAC3-[3-(2-carboxyethyl)-5-[(2-methoxyphenyl)methyl]phenyl]propanoic acid
SMILESCOc1ccccc1Cc1cc(CCC(=O)O)cc(CCC(=O)O)c1
InChIInChI=1S/C20H22O5/c1-25-18-5-3-2-4-17(18)13-16-11-14(6-8-19(21)22)10-15(12-16)7-9-20(23)24/h2-5,10-12H,6-9,13H2,1H3,(H,21,22)(H,23,24)
InChIKeyHIQLLOUTXISKQQ-UHFFFAOYSA-N
MW342.39 g/mol
LogP3.32
Rot. Bonds9

About 3-[3-(2-carboxyethyl)-5-[(2-methoxyphenyl)methyl]phenyl]propanoic acid

3-[3-(2-carboxyethyl)-5-[(2-methoxyphenyl)methyl]phenyl]propanoic acid (PubChem CID 67636560) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is 3-[3-(2-carboxyethyl)-5-[(2-methoxyphenyl)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(2-carboxyethyl)-5-[(2-methoxyphenyl)methyl]phenyl]propanoic acid
PubChem CID67636560
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Name3-[3-(2-carboxyethyl)-5-[(2-methoxyphenyl)methyl]phenyl]propanoic acid
SMILESCOc1ccccc1Cc1cc(CCC(=O)O)cc(CCC(=O)O)c1
InChIInChI=1S/C20H22O5/c1-25-18-5-3-2-4-17(18)13-16-11-14(6-8-19(21)22)10-15(12-16)7-9-20(23)24/h2-5,10-12H,6-9,13H2,1H3,(H,21,22)(H,23,24)
InChIKeyHIQLLOUTXISKQQ-UHFFFAOYSA-N
XLogP3.32
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-methoxyphenyl)pentanoic acid
CID 25050817
3-[2-[(2-methoxyphenyl)methyl]-1,3-oxazol-4-yl]propanoic acid
CID 115084021
7-(2-methoxyphenyl)heptanoic acid
CID 59451681
4-[(2-methoxyphenyl)methylamino]-5-phenylpentanoic acid
CID 120511898
4-(2-benzyl-3-methoxyphenyl)butanoic acid
CID 22324958
3-(2-ethyl-3-methoxyphenyl)propanoic acid
CID 117297447
3-(5-ethyl-2-methoxyphenyl)propanoic acid
CID 82126594
[4-[(2-methoxyphenyl)methyl]phenyl]methanol
CID 54205335
1-methoxy-2-[(4-phenylphenyl)methyl]benzene
CID 174370208
3-[2-(fluoromethyl)-6-methoxyphenyl]propanoic acid
CID 117302932
N-(2-benzylphenyl)-3-(2-methoxyphenyl)propanamide
CID 8023813
3-(3-methoxy-4-phenylmethoxyphenyl)propanoic acid
CID 2752415

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-carboxyethyl)-5-[(2-methoxyphenyl)methyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-(2-carboxyethyl)-5-[(2-methoxyphenyl)methyl]phenyl]propanoic acid (CID 67636560) is 3-[3-(2-carboxyethyl)-5-[(2-methoxyphenyl)methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-(2-carboxyethyl)-5-[(2-methoxyphenyl)methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-(2-carboxyethyl)-5-[(2-methoxyphenyl)methyl]phenyl]propanoic acid is COc1ccccc1Cc1cc(CCC(=O)O)cc(CCC(=O)O)c1.
What is the InChIKey of 3-[3-(2-carboxyethyl)-5-[(2-methoxyphenyl)methyl]phenyl]propanoic acid?
The InChIKey is HIQLLOUTXISKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O5/c1-25-18-5-3-2-4-17(18)13-16-11-14(6-8-19(21)22)10-15(12-16)7-9-20(23)24/h2-5,10-12H,6-9,13H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 3-[3-(2-carboxyethyl)-5-[(2-methoxyphenyl)methyl]phenyl]propanoic acid?
3-[3-(2-carboxyethyl)-5-[(2-methoxyphenyl)methyl]phenyl]propanoic acid has a molecular weight of 342.39 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-carboxyethyl)-5-[(2-methoxyphenyl)methyl]phenyl]propanoic acid is sourced from PubChem (CID 67636560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).