ethyl 4-benzoyloxy-7-[(4-fluoro-2-formylphenyl)methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate

C27H21FN2O6 — CID 58882953

IUPACethyl 4-benzoyloxy-7-[(4-fluoro-2-formylphenyl)methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1c(OC(=O)c2ccccc2)c2ncc(Cc3ccc(F)cc3C=O)cc2n(C)c1=O
InChIInChI=1S/C27H21FN2O6/c1-3-35-27(34)22-24(36-26(33)17-7-5-4-6-8-17)23-21(30(2)25(22)32)12-16(14-29-23)11-18-9-10-20(28)13-19(18)15-31/h4-10,12-15H,3,11H2,1-2H3
InChIKeyYSXMHLZPPVIOBM-UHFFFAOYSA-N
MW488.47 g/mol
LogP3.87
Rot. Bonds7

About ethyl 4-benzoyloxy-7-[(4-fluoro-2-formylphenyl)methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate

ethyl 4-benzoyloxy-7-[(4-fluoro-2-formylphenyl)methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate (PubChem CID 58882953) has the molecular formula C27H21FN2O6 and a molecular weight of 488.47 g/mol. Its IUPAC name is ethyl 4-benzoyloxy-7-[(4-fluoro-2-formylphenyl)methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-benzoyloxy-7-[(4-fluoro-2-formylphenyl)methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate
PubChem CID58882953
Molecular FormulaC27H21FN2O6
Molecular Weight488.47 g/mol
Exact Mass488.14
IUPAC Nameethyl 4-benzoyloxy-7-[(4-fluoro-2-formylphenyl)methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1c(OC(=O)c2ccccc2)c2ncc(Cc3ccc(F)cc3C=O)cc2n(C)c1=O
InChIInChI=1S/C27H21FN2O6/c1-3-35-27(34)22-24(36-26(33)17-7-5-4-6-8-17)23-21(30(2)25(22)32)12-16(14-29-23)11-18-9-10-20(28)13-19(18)15-31/h4-10,12-15H,3,11H2,1-2H3
InChIKeyYSXMHLZPPVIOBM-UHFFFAOYSA-N
XLogP3.87
TPSA104.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 4-benzoyloxy-7-[(4-fluoro-2-formylphenyl)methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-benzoyloxy-7-[(4-fluoro-2-formylphenyl)methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 4-benzoyloxy-7-[(4-fluoro-2-formylphenyl)methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate (CID 58882953) is ethyl 4-benzoyloxy-7-[(4-fluoro-2-formylphenyl)methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-benzoyloxy-7-[(4-fluoro-2-formylphenyl)methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 4-benzoyloxy-7-[(4-fluoro-2-formylphenyl)methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate is CCOC(=O)c1c(OC(=O)c2ccccc2)c2ncc(Cc3ccc(F)cc3C=O)cc2n(C)c1=O.
What is the InChIKey of ethyl 4-benzoyloxy-7-[(4-fluoro-2-formylphenyl)methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate?
The InChIKey is YSXMHLZPPVIOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN2O6/c1-3-35-27(34)22-24(36-26(33)17-7-5-4-6-8-17)23-21(30(2)25(22)32)12-16(14-29-23)11-18-9-10-20(28)13-19(18)15-31/h4-10,12-15H,3,11H2,1-2H3.
What are the key properties of ethyl 4-benzoyloxy-7-[(4-fluoro-2-formylphenyl)methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate?
ethyl 4-benzoyloxy-7-[(4-fluoro-2-formylphenyl)methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate has a molecular weight of 488.47 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-benzoyloxy-7-[(4-fluoro-2-formylphenyl)methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate is sourced from PubChem (CID 58882953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).