3-[[2-[(4S)-2,2-dimethyloxan-4-yl]imidazol-1-yl]methyl]benzoic acid

C18H22N2O3 — CID 95886616

IUPAC3-[[2-[(4S)-2,2-dimethyloxan-4-yl]imidazol-1-yl]methyl]benzoic acid
SMILESCC1(C)C[C@@H](c2nccn2Cc2cccc(C(=O)O)c2)CCO1
InChIInChI=1S/C18H22N2O3/c1-18(2)11-15(6-9-23-18)16-19-7-8-20(16)12-13-4-3-5-14(10-13)17(21)22/h3-5,7-8,10,15H,6,9,11-12H2,1-2H3,(H,21,22)/t15-/m0/s1
InChIKeyDSEMIBWGNVRZBP-HNNXBMFYSA-N
MW314.38 g/mol
LogP3.30
Rot. Bonds4

About 3-[[2-[(4S)-2,2-dimethyloxan-4-yl]imidazol-1-yl]methyl]benzoic acid

3-[[2-[(4S)-2,2-dimethyloxan-4-yl]imidazol-1-yl]methyl]benzoic acid (PubChem CID 95886616) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is 3-[[2-[(4S)-2,2-dimethyloxan-4-yl]imidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-[(4S)-2,2-dimethyloxan-4-yl]imidazol-1-yl]methyl]benzoic acid
PubChem CID95886616
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name3-[[2-[(4S)-2,2-dimethyloxan-4-yl]imidazol-1-yl]methyl]benzoic acid
SMILESCC1(C)C[C@@H](c2nccn2Cc2cccc(C(=O)O)c2)CCO1
InChIInChI=1S/C18H22N2O3/c1-18(2)11-15(6-9-23-18)16-19-7-8-20(16)12-13-4-3-5-14(10-13)17(21)22/h3-5,7-8,10,15H,6,9,11-12H2,1-2H3,(H,21,22)/t15-/m0/s1
InChIKeyDSEMIBWGNVRZBP-HNNXBMFYSA-N
XLogP3.30
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4S)-2,2-dimethyloxan-4-yl]imidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[2-[(4S)-2,2-dimethyloxan-4-yl]imidazol-1-yl]methyl]benzoic acid (CID 95886616) is 3-[[2-[(4S)-2,2-dimethyloxan-4-yl]imidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-[(4S)-2,2-dimethyloxan-4-yl]imidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[2-[(4S)-2,2-dimethyloxan-4-yl]imidazol-1-yl]methyl]benzoic acid is CC1(C)C[C@@H](c2nccn2Cc2cccc(C(=O)O)c2)CCO1.
What is the InChIKey of 3-[[2-[(4S)-2,2-dimethyloxan-4-yl]imidazol-1-yl]methyl]benzoic acid?
The InChIKey is DSEMIBWGNVRZBP-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-18(2)11-15(6-9-23-18)16-19-7-8-20(16)12-13-4-3-5-14(10-13)17(21)22/h3-5,7-8,10,15H,6,9,11-12H2,1-2H3,(H,21,22)/t15-/m0/s1.
What are the key properties of 3-[[2-[(4S)-2,2-dimethyloxan-4-yl]imidazol-1-yl]methyl]benzoic acid?
3-[[2-[(4S)-2,2-dimethyloxan-4-yl]imidazol-1-yl]methyl]benzoic acid has a molecular weight of 314.38 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4S)-2,2-dimethyloxan-4-yl]imidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 95886616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).