[3-(1-phenylimidazo[1,5-a]pyridin-3-yl)phenyl] 4-methylbenzoate

C27H20N2O2 — CID 21178049

IUPAC[3-(1-phenylimidazo[1,5-a]pyridin-3-yl)phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2cccc(-c3nc(-c4ccccc4)c4ccccn34)c2)cc1
InChIInChI=1S/C27H20N2O2/c1-19-13-15-21(16-14-19)27(30)31-23-11-7-10-22(18-23)26-28-25(20-8-3-2-4-9-20)24-12-5-6-17-29(24)26/h2-18H,1H3
InChIKeyXYBSVEHSARZESM-UHFFFAOYSA-N
MW404.47 g/mol
LogP6.20
Rot. Bonds4

About [3-(1-phenylimidazo[1,5-a]pyridin-3-yl)phenyl] 4-methylbenzoate

[3-(1-phenylimidazo[1,5-a]pyridin-3-yl)phenyl] 4-methylbenzoate (PubChem CID 21178049) has the molecular formula C27H20N2O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is [3-(1-phenylimidazo[1,5-a]pyridin-3-yl)phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[3-(1-phenylimidazo[1,5-a]pyridin-3-yl)phenyl] 4-methylbenzoate
PubChem CID21178049
Molecular FormulaC27H20N2O2
Molecular Weight404.47 g/mol
Exact Mass404.15
IUPAC Name[3-(1-phenylimidazo[1,5-a]pyridin-3-yl)phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2cccc(-c3nc(-c4ccccc4)c4ccccn34)c2)cc1
InChIInChI=1S/C27H20N2O2/c1-19-13-15-21(16-14-19)27(30)31-23-11-7-10-22(18-23)26-28-25(20-8-3-2-4-9-20)24-12-5-6-17-29(24)26/h2-18H,1H3
InChIKeyXYBSVEHSARZESM-UHFFFAOYSA-N
XLogP6.20
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.47
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-methylphenyl)-(1-phenylimidazo[1,5-a]pyridin-3-yl)methanone
CID 163207391
1-(4-methylphenyl)-3-[1-(4-methylphenyl)imidazo[1,5-a]pyridin-3-yl]imidazo[1,5-a]pyridine
CID 132965985
3-[3,5-bis(1-phenylimidazo[1,5-a]pyridin-3-yl)phenyl]-1-phenylimidazo[1,5-a]pyridine
CID 132506865
3-(3,5-dinaphthalen-2-ylphenyl)-1-phenylimidazo[1,5-a]pyridine
CID 129257002
methyl 4-(1-phenylimidazo[1,5-a]pyridine-3-carbonyl)benzoate
CID 163207395
[3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-phenylbenzoate
CID 42743727
(4-oxopyrido[1,2-a]pyrimidin-2-yl) 4-methylbenzoate
CID 824944
(3-methylphenyl) 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 7901076
[3-[3-(tert-butylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-bis(trifluoromethyl)benzoate
CID 4042450
(3-methylphenyl) 4-(2-phenoxyethoxy)benzoate
CID 23011970
3-(3-methylphenyl)-1-pyridin-2-ylimidazo[1,5-a]pyridine
CID 11737712
(4-phenylphenyl) 3-(1-methylbenzimidazol-2-yl)benzoate
CID 20556662

Frequently Asked Questions

What is the IUPAC name of [3-(1-phenylimidazo[1,5-a]pyridin-3-yl)phenyl] 4-methylbenzoate?
The IUPAC name of [3-(1-phenylimidazo[1,5-a]pyridin-3-yl)phenyl] 4-methylbenzoate (CID 21178049) is [3-(1-phenylimidazo[1,5-a]pyridin-3-yl)phenyl] 4-methylbenzoate.
What is the SMILES notation for [3-(1-phenylimidazo[1,5-a]pyridin-3-yl)phenyl] 4-methylbenzoate?
The canonical SMILES for [3-(1-phenylimidazo[1,5-a]pyridin-3-yl)phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2cccc(-c3nc(-c4ccccc4)c4ccccn34)c2)cc1.
What is the InChIKey of [3-(1-phenylimidazo[1,5-a]pyridin-3-yl)phenyl] 4-methylbenzoate?
The InChIKey is XYBSVEHSARZESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N2O2/c1-19-13-15-21(16-14-19)27(30)31-23-11-7-10-22(18-23)26-28-25(20-8-3-2-4-9-20)24-12-5-6-17-29(24)26/h2-18H,1H3.
What are the key properties of [3-(1-phenylimidazo[1,5-a]pyridin-3-yl)phenyl] 4-methylbenzoate?
[3-(1-phenylimidazo[1,5-a]pyridin-3-yl)phenyl] 4-methylbenzoate has a molecular weight of 404.47 g/mol, XLogP of 6.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-phenylimidazo[1,5-a]pyridin-3-yl)phenyl] 4-methylbenzoate is sourced from PubChem (CID 21178049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).