dibutyl 1,10-phenanthroline-2,9-dicarboxylate

C22H24N2O4 — CID 15892763

IUPACdibutyl 1,10-phenanthroline-2,9-dicarboxylate
SMILESCCCCOC(=O)c1ccc2ccc3ccc(C(=O)OCCCC)nc3c2n1
InChIInChI=1S/C22H24N2O4/c1-3-5-13-27-21(25)17-11-9-15-7-8-16-10-12-18(22(26)28-14-6-4-2)24-20(16)19(15)23-17/h7-12H,3-6,13-14H2,1-2H3
InChIKeyIKJVEVUDFWGUPW-UHFFFAOYSA-N
MW380.44 g/mol
LogP4.70
Rot. Bonds8

About dibutyl 1,10-phenanthroline-2,9-dicarboxylate

dibutyl 1,10-phenanthroline-2,9-dicarboxylate (PubChem CID 15892763) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is dibutyl 1,10-phenanthroline-2,9-dicarboxylate.

Molecular Properties

Compound Namedibutyl 1,10-phenanthroline-2,9-dicarboxylate
PubChem CID15892763
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Namedibutyl 1,10-phenanthroline-2,9-dicarboxylate
SMILESCCCCOC(=O)c1ccc2ccc3ccc(C(=O)OCCCC)nc3c2n1
InChIInChI=1S/C22H24N2O4/c1-3-5-13-27-21(25)17-11-9-15-7-8-16-10-12-18(22(26)28-14-6-4-2)24-20(16)19(15)23-17/h7-12H,3-6,13-14H2,1-2H3
InChIKeyIKJVEVUDFWGUPW-UHFFFAOYSA-N
XLogP4.70
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-Acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-methylbenzoate
CID 3825655
2-Oxo-2-phenylethyl quinoline-2-carboxylate
CID 1158601
(2-Oxo-2-piperidin-1-ylethyl) quinoline-2-carboxylate
CID 2454583
2-Quinolinecarboxylic acid (1-oxo-1-phenylpropan-2-yl) ester
CID 3151561
Ethyl 3,4-dimethylquinoline-2-carboxylate;hydrochloride
CID 16196364
Methyl quinoline-2-carboxylate
CID 421738
Methyl phenazine-1-carboxylate
CID 602126
1,10-phenanthroline-2,9-dicarboxylic Acid
CID 7567134
(3-Nitrophenyl)methyl quinoline-2-carboxylate
CID 2352765
(4-Fluorophenyl)methyl quinoline-2-carboxylate
CID 2400148
[2-Oxo-2-(4-phenylpiperazin-1-yl)ethyl] quinoline-2-carboxylate
CID 2431180
[2-(3,5-Dimethylpiperidin-1-yl)-2-oxoethyl] quinoline-2-carboxylate
CID 3903794

Frequently Asked Questions

What is the IUPAC name of dibutyl 1,10-phenanthroline-2,9-dicarboxylate?
The IUPAC name of dibutyl 1,10-phenanthroline-2,9-dicarboxylate (CID 15892763) is dibutyl 1,10-phenanthroline-2,9-dicarboxylate.
What is the SMILES notation for dibutyl 1,10-phenanthroline-2,9-dicarboxylate?
The canonical SMILES for dibutyl 1,10-phenanthroline-2,9-dicarboxylate is CCCCOC(=O)c1ccc2ccc3ccc(C(=O)OCCCC)nc3c2n1.
What is the InChIKey of dibutyl 1,10-phenanthroline-2,9-dicarboxylate?
The InChIKey is IKJVEVUDFWGUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-3-5-13-27-21(25)17-11-9-15-7-8-16-10-12-18(22(26)28-14-6-4-2)24-20(16)19(15)23-17/h7-12H,3-6,13-14H2,1-2H3.
What are the key properties of dibutyl 1,10-phenanthroline-2,9-dicarboxylate?
dibutyl 1,10-phenanthroline-2,9-dicarboxylate has a molecular weight of 380.44 g/mol, XLogP of 4.70, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 1,10-phenanthroline-2,9-dicarboxylate is sourced from PubChem (CID 15892763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).