3-[[5-[(3R)-oxolan-3-yl]-4-phenylimidazol-1-yl]methyl]benzoic acid

C21H20N2O3 — CID 97136318

IUPAC3-[[5-[(3R)-oxolan-3-yl]-4-phenylimidazol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2cnc(-c3ccccc3)c2[C@H]2CCOC2)c1
InChIInChI=1S/C21H20N2O3/c24-21(25)17-8-4-5-15(11-17)12-23-14-22-19(16-6-2-1-3-7-16)20(23)18-9-10-26-13-18/h1-8,11,14,18H,9-10,12-13H2,(H,24,25)/t18-/m0/s1
InChIKeyCZRLQKIFAQRGRD-SFHVURJKSA-N
MW348.40 g/mol
LogP3.80
Rot. Bonds5

About 3-[[5-[(3R)-oxolan-3-yl]-4-phenylimidazol-1-yl]methyl]benzoic acid

3-[[5-[(3R)-oxolan-3-yl]-4-phenylimidazol-1-yl]methyl]benzoic acid (PubChem CID 97136318) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 3-[[5-[(3R)-oxolan-3-yl]-4-phenylimidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[5-[(3R)-oxolan-3-yl]-4-phenylimidazol-1-yl]methyl]benzoic acid
PubChem CID97136318
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name3-[[5-[(3R)-oxolan-3-yl]-4-phenylimidazol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2cnc(-c3ccccc3)c2[C@H]2CCOC2)c1
InChIInChI=1S/C21H20N2O3/c24-21(25)17-8-4-5-15(11-17)12-23-14-22-19(16-6-2-1-3-7-16)20(23)18-9-10-26-13-18/h1-8,11,14,18H,9-10,12-13H2,(H,24,25)/t18-/m0/s1
InChIKeyCZRLQKIFAQRGRD-SFHVURJKSA-N
XLogP3.80
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(3R)-oxolan-3-yl]-4-phenylimidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[5-[(3R)-oxolan-3-yl]-4-phenylimidazol-1-yl]methyl]benzoic acid (CID 97136318) is 3-[[5-[(3R)-oxolan-3-yl]-4-phenylimidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[5-[(3R)-oxolan-3-yl]-4-phenylimidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[5-[(3R)-oxolan-3-yl]-4-phenylimidazol-1-yl]methyl]benzoic acid is O=C(O)c1cccc(Cn2cnc(-c3ccccc3)c2[C@H]2CCOC2)c1.
What is the InChIKey of 3-[[5-[(3R)-oxolan-3-yl]-4-phenylimidazol-1-yl]methyl]benzoic acid?
The InChIKey is CZRLQKIFAQRGRD-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20N2O3/c24-21(25)17-8-4-5-15(11-17)12-23-14-22-19(16-6-2-1-3-7-16)20(23)18-9-10-26-13-18/h1-8,11,14,18H,9-10,12-13H2,(H,24,25)/t18-/m0/s1.
What are the key properties of 3-[[5-[(3R)-oxolan-3-yl]-4-phenylimidazol-1-yl]methyl]benzoic acid?
3-[[5-[(3R)-oxolan-3-yl]-4-phenylimidazol-1-yl]methyl]benzoic acid has a molecular weight of 348.40 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(3R)-oxolan-3-yl]-4-phenylimidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 97136318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).