5-[[4-[(3-carboxy-2-methylphenyl)methoxy]phenyl]methyl]-2-propyl-1H-imidazole-4-carboxylic acid

C23H24N2O5 — CID 67871727

IUPAC5-[[4-[(3-carboxy-2-methylphenyl)methoxy]phenyl]methyl]-2-propyl-1H-imidazole-4-carboxylic acid
SMILESCCCc1nc(C(=O)O)c(Cc2ccc(OCc3cccc(C(=O)O)c3C)cc2)[nH]1
InChIInChI=1S/C23H24N2O5/c1-3-5-20-24-19(21(25-20)23(28)29)12-15-8-10-17(11-9-15)30-13-16-6-4-7-18(14(16)2)22(26)27/h4,6-11H,3,5,12-13H2,1-2H3,(H,24,25)(H,26,27)(H,28,29)
InChIKeyATMSIIGPKHVVFN-UHFFFAOYSA-N
MW408.45 g/mol
LogP4.24
Rot. Bonds9

About 5-[[4-[(3-carboxy-2-methylphenyl)methoxy]phenyl]methyl]-2-propyl-1H-imidazole-4-carboxylic acid

5-[[4-[(3-carboxy-2-methylphenyl)methoxy]phenyl]methyl]-2-propyl-1H-imidazole-4-carboxylic acid (PubChem CID 67871727) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is 5-[[4-[(3-carboxy-2-methylphenyl)methoxy]phenyl]methyl]-2-propyl-1H-imidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[(3-carboxy-2-methylphenyl)methoxy]phenyl]methyl]-2-propyl-1H-imidazole-4-carboxylic acid
PubChem CID67871727
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name5-[[4-[(3-carboxy-2-methylphenyl)methoxy]phenyl]methyl]-2-propyl-1H-imidazole-4-carboxylic acid
SMILESCCCc1nc(C(=O)O)c(Cc2ccc(OCc3cccc(C(=O)O)c3C)cc2)[nH]1
InChIInChI=1S/C23H24N2O5/c1-3-5-20-24-19(21(25-20)23(28)29)12-15-8-10-17(11-9-15)30-13-16-6-4-7-18(14(16)2)22(26)27/h4,6-11H,3,5,12-13H2,1-2H3,(H,24,25)(H,26,27)(H,28,29)
InChIKeyATMSIIGPKHVVFN-UHFFFAOYSA-N
XLogP4.24
TPSA112.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(3-carboxy-2-methylphenyl)methoxy]phenyl]methyl]-2-propyl-1H-imidazole-4-carboxylic acid?
The IUPAC name of 5-[[4-[(3-carboxy-2-methylphenyl)methoxy]phenyl]methyl]-2-propyl-1H-imidazole-4-carboxylic acid (CID 67871727) is 5-[[4-[(3-carboxy-2-methylphenyl)methoxy]phenyl]methyl]-2-propyl-1H-imidazole-4-carboxylic acid.
What is the SMILES notation for 5-[[4-[(3-carboxy-2-methylphenyl)methoxy]phenyl]methyl]-2-propyl-1H-imidazole-4-carboxylic acid?
The canonical SMILES for 5-[[4-[(3-carboxy-2-methylphenyl)methoxy]phenyl]methyl]-2-propyl-1H-imidazole-4-carboxylic acid is CCCc1nc(C(=O)O)c(Cc2ccc(OCc3cccc(C(=O)O)c3C)cc2)[nH]1.
What is the InChIKey of 5-[[4-[(3-carboxy-2-methylphenyl)methoxy]phenyl]methyl]-2-propyl-1H-imidazole-4-carboxylic acid?
The InChIKey is ATMSIIGPKHVVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-3-5-20-24-19(21(25-20)23(28)29)12-15-8-10-17(11-9-15)30-13-16-6-4-7-18(14(16)2)22(26)27/h4,6-11H,3,5,12-13H2,1-2H3,(H,24,25)(H,26,27)(H,28,29).
What are the key properties of 5-[[4-[(3-carboxy-2-methylphenyl)methoxy]phenyl]methyl]-2-propyl-1H-imidazole-4-carboxylic acid?
5-[[4-[(3-carboxy-2-methylphenyl)methoxy]phenyl]methyl]-2-propyl-1H-imidazole-4-carboxylic acid has a molecular weight of 408.45 g/mol, XLogP of 4.24, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(3-carboxy-2-methylphenyl)methoxy]phenyl]methyl]-2-propyl-1H-imidazole-4-carboxylic acid is sourced from PubChem (CID 67871727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).