methyl 2-phenyl-1,10-phenanthroline-4-carboxylate

C20H14N2O2 — CID 170564940

IUPACmethyl 2-phenyl-1,10-phenanthroline-4-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)nc2c1ccc1cccnc12
InChIInChI=1S/C20H14N2O2/c1-24-20(23)16-12-17(13-6-3-2-4-7-13)22-19-15(16)10-9-14-8-5-11-21-18(14)19/h2-12H,1H3
InChIKeyPGGKPAJYAHGMGZ-UHFFFAOYSA-N
MW314.34 g/mol
LogP4.24
Rot. Bonds2

About methyl 2-phenyl-1,10-phenanthroline-4-carboxylate

methyl 2-phenyl-1,10-phenanthroline-4-carboxylate (PubChem CID 170564940) has the molecular formula C20H14N2O2 and a molecular weight of 314.34 g/mol. Its IUPAC name is methyl 2-phenyl-1,10-phenanthroline-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-phenyl-1,10-phenanthroline-4-carboxylate
PubChem CID170564940
Molecular FormulaC20H14N2O2
Molecular Weight314.34 g/mol
Exact Mass314.11
IUPAC Namemethyl 2-phenyl-1,10-phenanthroline-4-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)nc2c1ccc1cccnc12
InChIInChI=1S/C20H14N2O2/c1-24-20(23)16-12-17(13-6-3-2-4-7-13)22-19-15(16)10-9-14-8-5-11-21-18(14)19/h2-12H,1H3
InChIKeyPGGKPAJYAHGMGZ-UHFFFAOYSA-N
XLogP4.24
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-phenyl-1,10-phenanthroline-4-carboxylate?
The IUPAC name of methyl 2-phenyl-1,10-phenanthroline-4-carboxylate (CID 170564940) is methyl 2-phenyl-1,10-phenanthroline-4-carboxylate.
What is the SMILES notation for methyl 2-phenyl-1,10-phenanthroline-4-carboxylate?
The canonical SMILES for methyl 2-phenyl-1,10-phenanthroline-4-carboxylate is COC(=O)c1cc(-c2ccccc2)nc2c1ccc1cccnc12.
What is the InChIKey of methyl 2-phenyl-1,10-phenanthroline-4-carboxylate?
The InChIKey is PGGKPAJYAHGMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O2/c1-24-20(23)16-12-17(13-6-3-2-4-7-13)22-19-15(16)10-9-14-8-5-11-21-18(14)19/h2-12H,1H3.
What are the key properties of methyl 2-phenyl-1,10-phenanthroline-4-carboxylate?
methyl 2-phenyl-1,10-phenanthroline-4-carboxylate has a molecular weight of 314.34 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-phenyl-1,10-phenanthroline-4-carboxylate is sourced from PubChem (CID 170564940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).