methyl 3-[3-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]benzoate

C20H15N3O2 — CID 100957972

IUPACmethyl 3-[3-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2cccc(-c3nc4ccncc4[nH]3)c2)c1
InChIInChI=1S/C20H15N3O2/c1-25-20(24)16-7-3-5-14(11-16)13-4-2-6-15(10-13)19-22-17-8-9-21-12-18(17)23-19/h2-12H,1H3,(H,22,23)
InChIKeyDVVGYYYQEIILJD-UHFFFAOYSA-N
MW329.36 g/mol
LogP4.08
Rot. Bonds3

About methyl 3-[3-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]benzoate

methyl 3-[3-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]benzoate (PubChem CID 100957972) has the molecular formula C20H15N3O2 and a molecular weight of 329.36 g/mol. Its IUPAC name is methyl 3-[3-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]benzoate
PubChem CID100957972
Molecular FormulaC20H15N3O2
Molecular Weight329.36 g/mol
Exact Mass329.12
IUPAC Namemethyl 3-[3-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2cccc(-c3nc4ccncc4[nH]3)c2)c1
InChIInChI=1S/C20H15N3O2/c1-25-20(24)16-7-3-5-14(11-16)13-4-2-6-15(10-13)19-22-17-8-9-21-12-18(17)23-19/h2-12H,1H3,(H,22,23)
InChIKeyDVVGYYYQEIILJD-UHFFFAOYSA-N
XLogP4.08
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(3-fluorophenyl)-3H-benzimidazole-5-carboxylate
CID 56737080
methyl 2-(3-phenoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 91902843
methyl 2-(3-ethoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 91902839
methyl 3-[3-(4-oxo-3H-quinazolin-2-yl)phenyl]benzoate
CID 168552709
methyl 4-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)carbamoyl]benzoate
CID 3153966
methyl 3-pyridin-4-ylbenzoate
CID 5152687
methyl 2-(3,4-dihydroxyphenyl)-3H-benzimidazole-5-carboxylate
CID 136663209
methyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 1229665
2-(3-nitrophenyl)-3H-imidazo[4,5-c]pyridine
CID 14183090
methyl 2-(4-aminophenyl)-3H-benzimidazole-5-carboxylate
CID 4915421
methyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate
CID 3008656
3-(3H-imidazo[4,5-c]pyridin-2-yl)benzonitrile
CID 19864793

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]benzoate?
The IUPAC name of methyl 3-[3-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]benzoate (CID 100957972) is methyl 3-[3-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]benzoate.
What is the SMILES notation for methyl 3-[3-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]benzoate?
The canonical SMILES for methyl 3-[3-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]benzoate is COC(=O)c1cccc(-c2cccc(-c3nc4ccncc4[nH]3)c2)c1.
What is the InChIKey of methyl 3-[3-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]benzoate?
The InChIKey is DVVGYYYQEIILJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O2/c1-25-20(24)16-7-3-5-14(11-16)13-4-2-6-15(10-13)19-22-17-8-9-21-12-18(17)23-19/h2-12H,1H3,(H,22,23).
What are the key properties of methyl 3-[3-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]benzoate?
methyl 3-[3-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]benzoate has a molecular weight of 329.36 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]benzoate is sourced from PubChem (CID 100957972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).