(4-phenylphenyl) 5-methylpyrazine-2-carboxylate

C18H14N2O2 — CID 7926506

IUPAC(4-phenylphenyl) 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)Oc2ccc(-c3ccccc3)cc2)cn1
InChIInChI=1S/C18H14N2O2/c1-13-11-20-17(12-19-13)18(21)22-16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-12H,1H3
InChIKeyKQRRTTBBKVEEJT-UHFFFAOYSA-N
MW290.32 g/mol
LogP3.67
Rot. Bonds3

About (4-phenylphenyl) 5-methylpyrazine-2-carboxylate

(4-phenylphenyl) 5-methylpyrazine-2-carboxylate (PubChem CID 7926506) has the molecular formula C18H14N2O2 and a molecular weight of 290.32 g/mol. Its IUPAC name is (4-phenylphenyl) 5-methylpyrazine-2-carboxylate.

Molecular Properties

Compound Name(4-phenylphenyl) 5-methylpyrazine-2-carboxylate
PubChem CID7926506
Molecular FormulaC18H14N2O2
Molecular Weight290.32 g/mol
Exact Mass290.11
IUPAC Name(4-phenylphenyl) 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)Oc2ccc(-c3ccccc3)cc2)cn1
InChIInChI=1S/C18H14N2O2/c1-13-11-20-17(12-19-13)18(21)22-16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-12H,1H3
InChIKeyKQRRTTBBKVEEJT-UHFFFAOYSA-N
XLogP3.67
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.67
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 (4-phenylphenyl) 5-methylpyrazine-2-carboxylate?
The IUPAC name of (4-phenylphenyl) 5-methylpyrazine-2-carboxylate (CID 7926506) is (4-phenylphenyl) 5-methylpyrazine-2-carboxylate.
What is the SMILES notation for (4-phenylphenyl) 5-methylpyrazine-2-carboxylate?
The canonical SMILES for (4-phenylphenyl) 5-methylpyrazine-2-carboxylate is Cc1cnc(C(=O)Oc2ccc(-c3ccccc3)cc2)cn1.
What is the InChIKey of (4-phenylphenyl) 5-methylpyrazine-2-carboxylate?
The InChIKey is KQRRTTBBKVEEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O2/c1-13-11-20-17(12-19-13)18(21)22-16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-12H,1H3.
What are the key properties of (4-phenylphenyl) 5-methylpyrazine-2-carboxylate?
(4-phenylphenyl) 5-methylpyrazine-2-carboxylate has a molecular weight of 290.32 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylphenyl) 5-methylpyrazine-2-carboxylate is sourced from PubChem (CID 7926506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).