methyl 4-[8-(4-methoxycarbonylphenyl)-1,10-phenanthrolin-3-yl]benzoate

C28H20N2O4 — CID 129280113

IUPACmethyl 4-[8-(4-methoxycarbonylphenyl)-1,10-phenanthrolin-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cnc3c(ccc4cc(-c5ccc(C(=O)OC)cc5)cnc43)c2)cc1
InChIInChI=1S/C28H20N2O4/c1-33-27(31)19-7-3-17(4-8-19)23-13-21-11-12-22-14-24(16-30-26(22)25(21)29-15-23)18-5-9-20(10-6-18)28(32)34-2/h3-16H,1-2H3
InChIKeyCAXTYLNVTVJLPH-UHFFFAOYSA-N
MW448.48 g/mol
LogP5.69
Rot. Bonds4

About methyl 4-[8-(4-methoxycarbonylphenyl)-1,10-phenanthrolin-3-yl]benzoate

methyl 4-[8-(4-methoxycarbonylphenyl)-1,10-phenanthrolin-3-yl]benzoate (PubChem CID 129280113) has the molecular formula C28H20N2O4 and a molecular weight of 448.48 g/mol. Its IUPAC name is methyl 4-[8-(4-methoxycarbonylphenyl)-1,10-phenanthrolin-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[8-(4-methoxycarbonylphenyl)-1,10-phenanthrolin-3-yl]benzoate
PubChem CID129280113
Molecular FormulaC28H20N2O4
Molecular Weight448.48 g/mol
Exact Mass448.14
IUPAC Namemethyl 4-[8-(4-methoxycarbonylphenyl)-1,10-phenanthrolin-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cnc3c(ccc4cc(-c5ccc(C(=O)OC)cc5)cnc43)c2)cc1
InChIInChI=1S/C28H20N2O4/c1-33-27(31)19-7-3-17(4-8-19)23-13-21-11-12-22-14-24(16-30-26(22)25(21)29-15-23)18-5-9-20(10-6-18)28(32)34-2/h3-16H,1-2H3
InChIKeyCAXTYLNVTVJLPH-UHFFFAOYSA-N
XLogP5.69
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.48
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-[8-(4-methoxycarbonylphenyl)-1,10-phenanthrolin-3-yl]benzoate?
The IUPAC name of methyl 4-[8-(4-methoxycarbonylphenyl)-1,10-phenanthrolin-3-yl]benzoate (CID 129280113) is methyl 4-[8-(4-methoxycarbonylphenyl)-1,10-phenanthrolin-3-yl]benzoate.
What is the SMILES notation for methyl 4-[8-(4-methoxycarbonylphenyl)-1,10-phenanthrolin-3-yl]benzoate?
The canonical SMILES for methyl 4-[8-(4-methoxycarbonylphenyl)-1,10-phenanthrolin-3-yl]benzoate is COC(=O)c1ccc(-c2cnc3c(ccc4cc(-c5ccc(C(=O)OC)cc5)cnc43)c2)cc1.
What is the InChIKey of methyl 4-[8-(4-methoxycarbonylphenyl)-1,10-phenanthrolin-3-yl]benzoate?
The InChIKey is CAXTYLNVTVJLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N2O4/c1-33-27(31)19-7-3-17(4-8-19)23-13-21-11-12-22-14-24(16-30-26(22)25(21)29-15-23)18-5-9-20(10-6-18)28(32)34-2/h3-16H,1-2H3.
What are the key properties of methyl 4-[8-(4-methoxycarbonylphenyl)-1,10-phenanthrolin-3-yl]benzoate?
methyl 4-[8-(4-methoxycarbonylphenyl)-1,10-phenanthrolin-3-yl]benzoate has a molecular weight of 448.48 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[8-(4-methoxycarbonylphenyl)-1,10-phenanthrolin-3-yl]benzoate is sourced from PubChem (CID 129280113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).