2-[4-[2-[5-[(3-methoxyphenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid

C26H24N2O3 — CID 46881962

IUPAC2-[4-[2-[5-[(3-methoxyphenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
SMILESCOc1cccc(Cc2cnc(CCc3ccc(-c4ccccc4C(=O)O)cc3)[nH]2)c1
InChIInChI=1S/C26H24N2O3/c1-31-22-6-4-5-19(16-22)15-21-17-27-25(28-21)14-11-18-9-12-20(13-10-18)23-7-2-3-8-24(23)26(29)30/h2-10,12-13,16-17H,11,14-15H2,1H3,(H,27,28)(H,29,30)
InChIKeyCJMJASMABLTYJJ-UHFFFAOYSA-N
MW412.49 g/mol
LogP5.16
Rot. Bonds8

About 2-[4-[2-[5-[(3-methoxyphenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid

2-[4-[2-[5-[(3-methoxyphenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid (PubChem CID 46881962) has the molecular formula C26H24N2O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-[4-[2-[5-[(3-methoxyphenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[2-[5-[(3-methoxyphenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
PubChem CID46881962
Molecular FormulaC26H24N2O3
Molecular Weight412.49 g/mol
Exact Mass412.18
IUPAC Name2-[4-[2-[5-[(3-methoxyphenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
SMILESCOc1cccc(Cc2cnc(CCc3ccc(-c4ccccc4C(=O)O)cc3)[nH]2)c1
InChIInChI=1S/C26H24N2O3/c1-31-22-6-4-5-19(16-22)15-21-17-27-25(28-21)14-11-18-9-12-20(13-10-18)23-7-2-3-8-24(23)26(29)30/h2-10,12-13,16-17H,11,14-15H2,1H3,(H,27,28)(H,29,30)
InChIKeyCJMJASMABLTYJJ-UHFFFAOYSA-N
XLogP5.16
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[5-[(3-methoxyphenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[2-[5-[(3-methoxyphenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid (CID 46881962) is 2-[4-[2-[5-[(3-methoxyphenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[2-[5-[(3-methoxyphenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[2-[5-[(3-methoxyphenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid is COc1cccc(Cc2cnc(CCc3ccc(-c4ccccc4C(=O)O)cc3)[nH]2)c1.
What is the InChIKey of 2-[4-[2-[5-[(3-methoxyphenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid?
The InChIKey is CJMJASMABLTYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O3/c1-31-22-6-4-5-19(16-22)15-21-17-27-25(28-21)14-11-18-9-12-20(13-10-18)23-7-2-3-8-24(23)26(29)30/h2-10,12-13,16-17H,11,14-15H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 2-[4-[2-[5-[(3-methoxyphenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid?
2-[4-[2-[5-[(3-methoxyphenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid has a molecular weight of 412.49 g/mol, XLogP of 5.16, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[5-[(3-methoxyphenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid is sourced from PubChem (CID 46881962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).