benzyl 4-(1H-imidazol-5-yl)benzoate

C17H14N2O2 — CID 143490963

IUPACbenzyl 4-(1H-imidazol-5-yl)benzoate
SMILESO=C(OCc1ccccc1)c1ccc(-c2cnc[nH]2)cc1
InChIInChI=1S/C17H14N2O2/c20-17(21-11-13-4-2-1-3-5-13)15-8-6-14(7-9-15)16-10-18-12-19-16/h1-10,12H,11H2,(H,18,19)
InChIKeyHNASNMDDSTXVGS-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.43
Rot. Bonds4

About benzyl 4-(1H-imidazol-5-yl)benzoate

benzyl 4-(1H-imidazol-5-yl)benzoate (PubChem CID 143490963) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is benzyl 4-(1H-imidazol-5-yl)benzoate.

Molecular Properties

Compound Namebenzyl 4-(1H-imidazol-5-yl)benzoate
PubChem CID143490963
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Namebenzyl 4-(1H-imidazol-5-yl)benzoate
SMILESO=C(OCc1ccccc1)c1ccc(-c2cnc[nH]2)cc1
InChIInChI=1S/C17H14N2O2/c20-17(21-11-13-4-2-1-3-5-13)15-8-6-14(7-9-15)16-10-18-12-19-16/h1-10,12H,11H2,(H,18,19)
InChIKeyHNASNMDDSTXVGS-UHFFFAOYSA-N
XLogP3.43
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1H-imidazol-5-yl)benzoic acid
CID 18617688
benzyl benzoate
CID 2345
benzyl 3-(6-oxo-1H-pyrimidin-5-yl)benzoate
CID 122200489
benzyl N-[4-[4-(1H-imidazol-5-yl)phenyl]but-3-ynyl]carbamate
CID 170463271
ethyl 4-[[2-(1H-imidazol-5-yl)phenoxy]methyl]benzoate
CID 67207597
dibenzyl pyridine-3,5-dicarboxylate
CID 71230133
(4-phenylmethoxycarbonylphenyl) 4-phenylbenzoate
CID 19181931
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
benzyl 4-acetylbenzoate
CID 590101
benzyl benzoate;2-phenylacetic acid
CID 70386781
benzyl 4-bromobenzoate
CID 603177
4-(2-bromoacetyl)benzoic acid;formamide;4-(1H-imidazol-5-yl)benzoic acid
CID 159894675

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(1H-imidazol-5-yl)benzoate?
The IUPAC name of benzyl 4-(1H-imidazol-5-yl)benzoate (CID 143490963) is benzyl 4-(1H-imidazol-5-yl)benzoate.
What is the SMILES notation for benzyl 4-(1H-imidazol-5-yl)benzoate?
The canonical SMILES for benzyl 4-(1H-imidazol-5-yl)benzoate is O=C(OCc1ccccc1)c1ccc(-c2cnc[nH]2)cc1.
What is the InChIKey of benzyl 4-(1H-imidazol-5-yl)benzoate?
The InChIKey is HNASNMDDSTXVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2/c20-17(21-11-13-4-2-1-3-5-13)15-8-6-14(7-9-15)16-10-18-12-19-16/h1-10,12H,11H2,(H,18,19).
What are the key properties of benzyl 4-(1H-imidazol-5-yl)benzoate?
benzyl 4-(1H-imidazol-5-yl)benzoate has a molecular weight of 278.31 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(1H-imidazol-5-yl)benzoate is sourced from PubChem (CID 143490963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).