ethyl 11-(4-fluorobenzoyl)pyrrolo[1,2-a][1,10]phenanthroline-9-carboxylate

C25H17FN2O3 — CID 5215884

IUPACethyl 11-(4-fluorobenzoyl)pyrrolo[1,2-a][1,10]phenanthroline-9-carboxylate
SMILESCCOC(=O)c1cc(C(=O)c2ccc(F)cc2)n2c1ccc1ccc3cccnc3c12
InChIInChI=1S/C25H17FN2O3/c1-2-31-25(30)19-14-21(24(29)17-7-10-18(26)11-8-17)28-20(19)12-9-16-6-5-15-4-3-13-27-22(15)23(16)28/h3-14H,2H2,1H3
InChIKeyPTSHPAJLGMWYIO-UHFFFAOYSA-N
MW412.42 g/mol
LogP5.19
Rot. Bonds4

About ethyl 11-(4-fluorobenzoyl)pyrrolo[1,2-a][1,10]phenanthroline-9-carboxylate

ethyl 11-(4-fluorobenzoyl)pyrrolo[1,2-a][1,10]phenanthroline-9-carboxylate (PubChem CID 5215884) has the molecular formula C25H17FN2O3 and a molecular weight of 412.42 g/mol. Its IUPAC name is ethyl 11-(4-fluorobenzoyl)pyrrolo[1,2-a][1,10]phenanthroline-9-carboxylate.

Molecular Properties

Compound Nameethyl 11-(4-fluorobenzoyl)pyrrolo[1,2-a][1,10]phenanthroline-9-carboxylate
PubChem CID5215884
Molecular FormulaC25H17FN2O3
Molecular Weight412.42 g/mol
Exact Mass412.12
IUPAC Nameethyl 11-(4-fluorobenzoyl)pyrrolo[1,2-a][1,10]phenanthroline-9-carboxylate
SMILESCCOC(=O)c1cc(C(=O)c2ccc(F)cc2)n2c1ccc1ccc3cccnc3c12
InChIInChI=1S/C25H17FN2O3/c1-2-31-25(30)19-14-21(24(29)17-7-10-18(26)11-8-17)28-20(19)12-9-16-6-5-15-4-3-13-27-22(15)23(16)28/h3-14H,2H2,1H3
InChIKeyPTSHPAJLGMWYIO-UHFFFAOYSA-N
XLogP5.19
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.42
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl 11-(4-fluorobenzoyl)pyrrolo[1,2-a][1,10]phenanthroline-9-carboxylate?
The IUPAC name of ethyl 11-(4-fluorobenzoyl)pyrrolo[1,2-a][1,10]phenanthroline-9-carboxylate (CID 5215884) is ethyl 11-(4-fluorobenzoyl)pyrrolo[1,2-a][1,10]phenanthroline-9-carboxylate.
What is the SMILES notation for ethyl 11-(4-fluorobenzoyl)pyrrolo[1,2-a][1,10]phenanthroline-9-carboxylate?
The canonical SMILES for ethyl 11-(4-fluorobenzoyl)pyrrolo[1,2-a][1,10]phenanthroline-9-carboxylate is CCOC(=O)c1cc(C(=O)c2ccc(F)cc2)n2c1ccc1ccc3cccnc3c12.
What is the InChIKey of ethyl 11-(4-fluorobenzoyl)pyrrolo[1,2-a][1,10]phenanthroline-9-carboxylate?
The InChIKey is PTSHPAJLGMWYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17FN2O3/c1-2-31-25(30)19-14-21(24(29)17-7-10-18(26)11-8-17)28-20(19)12-9-16-6-5-15-4-3-13-27-22(15)23(16)28/h3-14H,2H2,1H3.
What are the key properties of ethyl 11-(4-fluorobenzoyl)pyrrolo[1,2-a][1,10]phenanthroline-9-carboxylate?
ethyl 11-(4-fluorobenzoyl)pyrrolo[1,2-a][1,10]phenanthroline-9-carboxylate has a molecular weight of 412.42 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 11-(4-fluorobenzoyl)pyrrolo[1,2-a][1,10]phenanthroline-9-carboxylate is sourced from PubChem (CID 5215884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).