ethyl 1-ethyl-6-fluoro-4-(4-phenylphenyl)iminoquinoline-3-carboxylate

C26H23FN2O2 — CID 71680757

IUPACethyl 1-ethyl-6-fluoro-4-(4-phenylphenyl)iminoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC)c2ccc(F)cc2/c1=N\c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H23FN2O2/c1-3-29-17-23(26(30)31-4-2)25(22-16-20(27)12-15-24(22)29)28-21-13-10-19(11-14-21)18-8-6-5-7-9-18/h5-17H,3-4H2,1-2H3/b28-25+
InChIKeyYFTCMDJBKZMFGT-AZPGRJICSA-N
MW414.48 g/mol
LogP5.88
Rot. Bonds5

About ethyl 1-ethyl-6-fluoro-4-(4-phenylphenyl)iminoquinoline-3-carboxylate

ethyl 1-ethyl-6-fluoro-4-(4-phenylphenyl)iminoquinoline-3-carboxylate (PubChem CID 71680757) has the molecular formula C26H23FN2O2 and a molecular weight of 414.48 g/mol. Its IUPAC name is ethyl 1-ethyl-6-fluoro-4-(4-phenylphenyl)iminoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-6-fluoro-4-(4-phenylphenyl)iminoquinoline-3-carboxylate
PubChem CID71680757
Molecular FormulaC26H23FN2O2
Molecular Weight414.48 g/mol
Exact Mass414.17
IUPAC Nameethyl 1-ethyl-6-fluoro-4-(4-phenylphenyl)iminoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC)c2ccc(F)cc2/c1=N\c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H23FN2O2/c1-3-29-17-23(26(30)31-4-2)25(22-16-20(27)12-15-24(22)29)28-21-13-10-19(11-14-21)18-8-6-5-7-9-18/h5-17H,3-4H2,1-2H3/b28-25+
InChIKeyYFTCMDJBKZMFGT-AZPGRJICSA-N
XLogP5.88
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.48
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-6-fluoro-4-(4-phenylphenyl)iminoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-ethyl-6-fluoro-4-(4-phenylphenyl)iminoquinoline-3-carboxylate (CID 71680757) is ethyl 1-ethyl-6-fluoro-4-(4-phenylphenyl)iminoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-6-fluoro-4-(4-phenylphenyl)iminoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-ethyl-6-fluoro-4-(4-phenylphenyl)iminoquinoline-3-carboxylate is CCOC(=O)c1cn(CC)c2ccc(F)cc2/c1=N\c1ccc(-c2ccccc2)cc1.
What is the InChIKey of ethyl 1-ethyl-6-fluoro-4-(4-phenylphenyl)iminoquinoline-3-carboxylate?
The InChIKey is YFTCMDJBKZMFGT-AZPGRJICSA-N. The full InChI is InChI=1S/C26H23FN2O2/c1-3-29-17-23(26(30)31-4-2)25(22-16-20(27)12-15-24(22)29)28-21-13-10-19(11-14-21)18-8-6-5-7-9-18/h5-17H,3-4H2,1-2H3/b28-25+.
What are the key properties of ethyl 1-ethyl-6-fluoro-4-(4-phenylphenyl)iminoquinoline-3-carboxylate?
ethyl 1-ethyl-6-fluoro-4-(4-phenylphenyl)iminoquinoline-3-carboxylate has a molecular weight of 414.48 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-6-fluoro-4-(4-phenylphenyl)iminoquinoline-3-carboxylate is sourced from PubChem (CID 71680757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).