3-[2-[(3-methoxyphenyl)methyl]-1H-imidazol-5-yl]propanoic acid

C14H16N2O3 — CID 95466644

IUPAC3-[2-[(3-methoxyphenyl)methyl]-1H-imidazol-5-yl]propanoic acid
SMILESCOc1cccc(Cc2ncc(CCC(=O)O)[nH]2)c1
InChIInChI=1S/C14H16N2O3/c1-19-12-4-2-3-10(7-12)8-13-15-9-11(16-13)5-6-14(17)18/h2-4,7,9H,5-6,8H2,1H3,(H,15,16)(H,17,18)
InChIKeyMETRKDMGIVOCNU-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.03
Rot. Bonds6

About 3-[2-[(3-methoxyphenyl)methyl]-1H-imidazol-5-yl]propanoic acid

3-[2-[(3-methoxyphenyl)methyl]-1H-imidazol-5-yl]propanoic acid (PubChem CID 95466644) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 3-[2-[(3-methoxyphenyl)methyl]-1H-imidazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(3-methoxyphenyl)methyl]-1H-imidazol-5-yl]propanoic acid
PubChem CID95466644
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name3-[2-[(3-methoxyphenyl)methyl]-1H-imidazol-5-yl]propanoic acid
SMILESCOc1cccc(Cc2ncc(CCC(=O)O)[nH]2)c1
InChIInChI=1S/C14H16N2O3/c1-19-12-4-2-3-10(7-12)8-13-15-9-11(16-13)5-6-14(17)18/h2-4,7,9H,5-6,8H2,1H3,(H,15,16)(H,17,18)
InChIKeyMETRKDMGIVOCNU-UHFFFAOYSA-N
XLogP2.03
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(hydroxymethyl)-2-[(3-methoxyphenyl)methyl]-1H-pyrimidin-6-one
CID 114204923
ethane;3-[3-[(5-methyl-6-sulfanylidene-1H-pyrazin-2-yl)methoxy]phenyl]propanoic acid
CID 144996612
4-[2-(3-methoxyphenyl)ethyl-methylamino]butanoic acid
CID 115218804
2-[(3-methoxyphenyl)methyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475240
3-[3-[(6-methyl-2-oxo-1H-pyrimidin-5-yl)oxy]phenyl]propanoic acid
CID 115055322
ethane;1-(3-methoxyphenyl)-4-methylpentan-3-one
CID 142910057
3-[2-(3-methoxyphenyl)-5-methyl-1H-imidazol-4-yl]propanoic acid
CID 82301525
3-[(3-methoxyphenyl)methyl]benzoic acid
CID 86242874
3-[3-[4-[(3-methoxyphenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
CID 135859010
3-(5-methoxy-1H-indol-2-yl)propanoic acid
CID 18987712
3-[5-[(3-methoxyphenyl)methyl]tetrazol-1-yl]propanoic acid
CID 66040608
2-[(3-methoxyphenyl)methylamino]acetic acid
CID 13236084

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-methoxyphenyl)methyl]-1H-imidazol-5-yl]propanoic acid?
The IUPAC name of 3-[2-[(3-methoxyphenyl)methyl]-1H-imidazol-5-yl]propanoic acid (CID 95466644) is 3-[2-[(3-methoxyphenyl)methyl]-1H-imidazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(3-methoxyphenyl)methyl]-1H-imidazol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-[(3-methoxyphenyl)methyl]-1H-imidazol-5-yl]propanoic acid is COc1cccc(Cc2ncc(CCC(=O)O)[nH]2)c1.
What is the InChIKey of 3-[2-[(3-methoxyphenyl)methyl]-1H-imidazol-5-yl]propanoic acid?
The InChIKey is METRKDMGIVOCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-19-12-4-2-3-10(7-12)8-13-15-9-11(16-13)5-6-14(17)18/h2-4,7,9H,5-6,8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-[2-[(3-methoxyphenyl)methyl]-1H-imidazol-5-yl]propanoic acid?
3-[2-[(3-methoxyphenyl)methyl]-1H-imidazol-5-yl]propanoic acid has a molecular weight of 260.29 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-methoxyphenyl)methyl]-1H-imidazol-5-yl]propanoic acid is sourced from PubChem (CID 95466644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).