[3-(3-methyl-2H-perimidin-1-yl)phenyl] benzoate

C25H20N2O2 — CID 102114756

IUPAC[3-(3-methyl-2H-perimidin-1-yl)phenyl] benzoate
SMILESCN1CN(c2cccc(OC(=O)c3ccccc3)c2)c2cccc3cccc1c23
InChIInChI=1S/C25H20N2O2/c1-26-17-27(23-15-6-11-18-10-5-14-22(26)24(18)23)20-12-7-13-21(16-20)29-25(28)19-8-3-2-4-9-19/h2-16H,17H2,1H3
InChIKeyQPOTYZYETOOBRA-UHFFFAOYSA-N
MW380.45 g/mol
LogP5.60
Rot. Bonds3

About [3-(3-methyl-2H-perimidin-1-yl)phenyl] benzoate

[3-(3-methyl-2H-perimidin-1-yl)phenyl] benzoate (PubChem CID 102114756) has the molecular formula C25H20N2O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is [3-(3-methyl-2H-perimidin-1-yl)phenyl] benzoate.

Molecular Properties

Compound Name[3-(3-methyl-2H-perimidin-1-yl)phenyl] benzoate
PubChem CID102114756
Molecular FormulaC25H20N2O2
Molecular Weight380.45 g/mol
Exact Mass380.15
IUPAC Name[3-(3-methyl-2H-perimidin-1-yl)phenyl] benzoate
SMILESCN1CN(c2cccc(OC(=O)c3ccccc3)c2)c2cccc3cccc1c23
InChIInChI=1S/C25H20N2O2/c1-26-17-27(23-15-6-11-18-10-5-14-22(26)24(18)23)20-12-7-13-21(16-20)29-25(28)19-8-3-2-4-9-19/h2-16H,17H2,1H3
InChIKeyQPOTYZYETOOBRA-UHFFFAOYSA-N
XLogP5.60
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.45
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(3-methyl-2H-perimidin-1-yl)phenyl] benzoate?
The IUPAC name of [3-(3-methyl-2H-perimidin-1-yl)phenyl] benzoate (CID 102114756) is [3-(3-methyl-2H-perimidin-1-yl)phenyl] benzoate.
What is the SMILES notation for [3-(3-methyl-2H-perimidin-1-yl)phenyl] benzoate?
The canonical SMILES for [3-(3-methyl-2H-perimidin-1-yl)phenyl] benzoate is CN1CN(c2cccc(OC(=O)c3ccccc3)c2)c2cccc3cccc1c23.
What is the InChIKey of [3-(3-methyl-2H-perimidin-1-yl)phenyl] benzoate?
The InChIKey is QPOTYZYETOOBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O2/c1-26-17-27(23-15-6-11-18-10-5-14-22(26)24(18)23)20-12-7-13-21(16-20)29-25(28)19-8-3-2-4-9-19/h2-16H,17H2,1H3.
What are the key properties of [3-(3-methyl-2H-perimidin-1-yl)phenyl] benzoate?
[3-(3-methyl-2H-perimidin-1-yl)phenyl] benzoate has a molecular weight of 380.45 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methyl-2H-perimidin-1-yl)phenyl] benzoate is sourced from PubChem (CID 102114756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).