ethyl 4-[4-[(2,6-difluorophenyl)iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate

C25H18F2N2O4 — CID 2389922

IUPACethyl 4-[4-[(2,6-difluorophenyl)iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(O)c(/C=N/c3c(F)cccc3F)c3ccccc3c2=O)cc1
InChIInChI=1S/C25H18F2N2O4/c1-2-33-25(32)15-10-12-16(13-11-15)29-23(30)18-7-4-3-6-17(18)19(24(29)31)14-28-22-20(26)8-5-9-21(22)27/h3-14,31H,2H2,1H3/b28-14+
InChIKeyKCOKVGIWUSCYRN-CCVNUDIWSA-N
MW448.43 g/mol
LogP4.90
Rot. Bonds5

About ethyl 4-[4-[(2,6-difluorophenyl)iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate

ethyl 4-[4-[(2,6-difluorophenyl)iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate (PubChem CID 2389922) has the molecular formula C25H18F2N2O4 and a molecular weight of 448.43 g/mol. Its IUPAC name is ethyl 4-[4-[(2,6-difluorophenyl)iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[(2,6-difluorophenyl)iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate
PubChem CID2389922
Molecular FormulaC25H18F2N2O4
Molecular Weight448.43 g/mol
Exact Mass448.12
IUPAC Nameethyl 4-[4-[(2,6-difluorophenyl)iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(O)c(/C=N/c3c(F)cccc3F)c3ccccc3c2=O)cc1
InChIInChI=1S/C25H18F2N2O4/c1-2-33-25(32)15-10-12-16(13-11-15)29-23(30)18-7-4-3-6-17(18)19(24(29)31)14-28-22-20(26)8-5-9-21(22)27/h3-14,31H,2H2,1H3/b28-14+
InChIKeyKCOKVGIWUSCYRN-CCVNUDIWSA-N
XLogP4.90
TPSA80.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.43
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(2,6-difluorophenyl)iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate?
The IUPAC name of ethyl 4-[4-[(2,6-difluorophenyl)iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate (CID 2389922) is ethyl 4-[4-[(2,6-difluorophenyl)iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-[(2,6-difluorophenyl)iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate?
The canonical SMILES for ethyl 4-[4-[(2,6-difluorophenyl)iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate is CCOC(=O)c1ccc(-n2c(O)c(/C=N/c3c(F)cccc3F)c3ccccc3c2=O)cc1.
What is the InChIKey of ethyl 4-[4-[(2,6-difluorophenyl)iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate?
The InChIKey is KCOKVGIWUSCYRN-CCVNUDIWSA-N. The full InChI is InChI=1S/C25H18F2N2O4/c1-2-33-25(32)15-10-12-16(13-11-15)29-23(30)18-7-4-3-6-17(18)19(24(29)31)14-28-22-20(26)8-5-9-21(22)27/h3-14,31H,2H2,1H3/b28-14+.
What are the key properties of ethyl 4-[4-[(2,6-difluorophenyl)iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate?
ethyl 4-[4-[(2,6-difluorophenyl)iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate has a molecular weight of 448.43 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(2,6-difluorophenyl)iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate is sourced from PubChem (CID 2389922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).