ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-1-prop-2-enyl-1,5-naphthyridine-3-carboxylate

C28H24BrFN2O4 — CID 59158280

IUPACethyl 8-bromo-7-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-1-prop-2-enyl-1,5-naphthyridine-3-carboxylate
SMILESC=CCn1c(=O)c(C(=O)OCC)c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c(Br)c21
InChIInChI=1S/C28H24BrFN2O4/c1-3-14-32-25-23(29)20(15-18-10-12-21(30)13-11-18)16-31-24(25)26(22(27(32)33)28(34)35-4-2)36-17-19-8-6-5-7-9-19/h3,5-13,16H,1,4,14-15,17H2,2H3
InChIKeyYIBLILJOKDPSGM-UHFFFAOYSA-N
MW551.41 g/mol
LogP5.83
Rot. Bonds9

About ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-1-prop-2-enyl-1,5-naphthyridine-3-carboxylate

ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-1-prop-2-enyl-1,5-naphthyridine-3-carboxylate (PubChem CID 59158280) has the molecular formula C28H24BrFN2O4 and a molecular weight of 551.41 g/mol. Its IUPAC name is ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-1-prop-2-enyl-1,5-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-bromo-7-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-1-prop-2-enyl-1,5-naphthyridine-3-carboxylate
PubChem CID59158280
Molecular FormulaC28H24BrFN2O4
Molecular Weight551.41 g/mol
Exact Mass550.09
IUPAC Nameethyl 8-bromo-7-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-1-prop-2-enyl-1,5-naphthyridine-3-carboxylate
SMILESC=CCn1c(=O)c(C(=O)OCC)c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c(Br)c21
InChIInChI=1S/C28H24BrFN2O4/c1-3-14-32-25-23(29)20(15-18-10-12-21(30)13-11-18)16-31-24(25)26(22(27(32)33)28(34)35-4-2)36-17-19-8-6-5-7-9-19/h3,5-13,16H,1,4,14-15,17H2,2H3
InChIKeyYIBLILJOKDPSGM-UHFFFAOYSA-N
XLogP5.83
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.41
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-1-prop-2-enyl-1,5-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-1-prop-2-enyl-1,5-naphthyridine-3-carboxylate (CID 59158280) is ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-1-prop-2-enyl-1,5-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-1-prop-2-enyl-1,5-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-1-prop-2-enyl-1,5-naphthyridine-3-carboxylate is C=CCn1c(=O)c(C(=O)OCC)c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c(Br)c21.
What is the InChIKey of ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-1-prop-2-enyl-1,5-naphthyridine-3-carboxylate?
The InChIKey is YIBLILJOKDPSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BrFN2O4/c1-3-14-32-25-23(29)20(15-18-10-12-21(30)13-11-18)16-31-24(25)26(22(27(32)33)28(34)35-4-2)36-17-19-8-6-5-7-9-19/h3,5-13,16H,1,4,14-15,17H2,2H3.
What are the key properties of ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-1-prop-2-enyl-1,5-naphthyridine-3-carboxylate?
ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-1-prop-2-enyl-1,5-naphthyridine-3-carboxylate has a molecular weight of 551.41 g/mol, XLogP of 5.83, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-1-prop-2-enyl-1,5-naphthyridine-3-carboxylate is sourced from PubChem (CID 59158280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).