diethyl 11-(4-chlorobenzoyl)pyrrolo[1,2-a][1,10]phenanthroline-9,10-dicarboxylate

C28H21ClN2O5 — CID 45051509

IUPACdiethyl 11-(4-chlorobenzoyl)pyrrolo[1,2-a][1,10]phenanthroline-9,10-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)c2ccc3ccc4cccnc4c3n2c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H21ClN2O5/c1-3-35-27(33)21-20-14-11-17-8-7-16-6-5-15-30-23(16)24(17)31(20)25(22(21)28(34)36-4-2)26(32)18-9-12-19(29)13-10-18/h5-15H,3-4H2,1-2H3
InChIKeyKHUSRWZYYNYGDG-UHFFFAOYSA-N
MW500.94 g/mol
LogP5.88
Rot. Bonds6

About diethyl 11-(4-chlorobenzoyl)pyrrolo[1,2-a][1,10]phenanthroline-9,10-dicarboxylate

diethyl 11-(4-chlorobenzoyl)pyrrolo[1,2-a][1,10]phenanthroline-9,10-dicarboxylate (PubChem CID 45051509) has the molecular formula C28H21ClN2O5 and a molecular weight of 500.94 g/mol. Its IUPAC name is diethyl 11-(4-chlorobenzoyl)pyrrolo[1,2-a][1,10]phenanthroline-9,10-dicarboxylate.

Molecular Properties

Compound Namediethyl 11-(4-chlorobenzoyl)pyrrolo[1,2-a][1,10]phenanthroline-9,10-dicarboxylate
PubChem CID45051509
Molecular FormulaC28H21ClN2O5
Molecular Weight500.94 g/mol
Exact Mass500.11
IUPAC Namediethyl 11-(4-chlorobenzoyl)pyrrolo[1,2-a][1,10]phenanthroline-9,10-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)c2ccc3ccc4cccnc4c3n2c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H21ClN2O5/c1-3-35-27(33)21-20-14-11-17-8-7-16-6-5-15-30-23(16)24(17)31(20)25(22(21)28(34)36-4-2)26(32)18-9-12-19(29)13-10-18/h5-15H,3-4H2,1-2H3
InChIKeyKHUSRWZYYNYGDG-UHFFFAOYSA-N
XLogP5.88
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.94
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 11-(4-fluorobenzoyl)pyrrolo[1,2-a][1,10]phenanthroline-9-carboxylate
CID 5215884
ethyl 7-fluoroquinoline-8-carboxylate
CID 71721095
dimethyl 3-(4-methoxybenzoyl)pyrrolo[1,2-i][1,7]phenanthroline-1,2-dicarboxylate
CID 102503087
diethyl 7-(4-chlorobenzoyl)-3-(2-fluorophenyl)pyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate
CID 51056543
diethyl 1-hydroxypyrrolo[3,2-b]pyridine-2,3-dicarboxylate
CID 19977741
dimethyl 7-(4-chlorobenzoyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate
CID 3462018
ethyl 1-benzoyl-7-methyl-2-phenylpyrrolo[1,2-a]quinoline-3-carboxylate
CID 132596236
diethyl 1-(4-chlorophenyl)triazole-4,5-dicarboxylate
CID 7184900
ethyl 3-benzoyl-2-phenylnaphtho[2,1-e]indolizine-1-carboxylate
CID 132596240
2-amino-1-(11-benzoylpyrrolo[1,2-a][1,10]phenanthrolin-9-yl)ethanone
CID 170860103
dimethyl 1-benzoylpyrrolo[1,2-a]quinoline-2,3-dicarboxylate
CID 44612996
ethyl 1-benzoyl-2-(4-methoxyphenyl)pyrrolo[1,2-a]quinoline-3-carboxylate
CID 132596232

Frequently Asked Questions

What is the IUPAC name of diethyl 11-(4-chlorobenzoyl)pyrrolo[1,2-a][1,10]phenanthroline-9,10-dicarboxylate?
The IUPAC name of diethyl 11-(4-chlorobenzoyl)pyrrolo[1,2-a][1,10]phenanthroline-9,10-dicarboxylate (CID 45051509) is diethyl 11-(4-chlorobenzoyl)pyrrolo[1,2-a][1,10]phenanthroline-9,10-dicarboxylate.
What is the SMILES notation for diethyl 11-(4-chlorobenzoyl)pyrrolo[1,2-a][1,10]phenanthroline-9,10-dicarboxylate?
The canonical SMILES for diethyl 11-(4-chlorobenzoyl)pyrrolo[1,2-a][1,10]phenanthroline-9,10-dicarboxylate is CCOC(=O)c1c(C(=O)OCC)c2ccc3ccc4cccnc4c3n2c1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of diethyl 11-(4-chlorobenzoyl)pyrrolo[1,2-a][1,10]phenanthroline-9,10-dicarboxylate?
The InChIKey is KHUSRWZYYNYGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClN2O5/c1-3-35-27(33)21-20-14-11-17-8-7-16-6-5-15-30-23(16)24(17)31(20)25(22(21)28(34)36-4-2)26(32)18-9-12-19(29)13-10-18/h5-15H,3-4H2,1-2H3.
What are the key properties of diethyl 11-(4-chlorobenzoyl)pyrrolo[1,2-a][1,10]phenanthroline-9,10-dicarboxylate?
diethyl 11-(4-chlorobenzoyl)pyrrolo[1,2-a][1,10]phenanthroline-9,10-dicarboxylate has a molecular weight of 500.94 g/mol, XLogP of 5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 11-(4-chlorobenzoyl)pyrrolo[1,2-a][1,10]phenanthroline-9,10-dicarboxylate is sourced from PubChem (CID 45051509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).