ethyl 6-fluoro-4-[4-(3-morpholin-4-ylpropoxy)anilino]quinoline-3-carboxylate

C25H28FN3O4 — CID 122193390

IUPACethyl 6-fluoro-4-[4-(3-morpholin-4-ylpropoxy)anilino]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(F)cc2c1Nc1ccc(OCCCN2CCOCC2)cc1
InChIInChI=1S/C25H28FN3O4/c1-2-32-25(30)22-17-27-23-9-4-18(26)16-21(23)24(22)28-19-5-7-20(8-6-19)33-13-3-10-29-11-14-31-15-12-29/h4-9,16-17H,2-3,10-15H2,1H3,(H,27,28)
InChIKeyCCNRNNWYCOAITH-UHFFFAOYSA-N
MW453.51 g/mol
LogP4.40
Rot. Bonds9

About ethyl 6-fluoro-4-[4-(3-morpholin-4-ylpropoxy)anilino]quinoline-3-carboxylate

ethyl 6-fluoro-4-[4-(3-morpholin-4-ylpropoxy)anilino]quinoline-3-carboxylate (PubChem CID 122193390) has the molecular formula C25H28FN3O4 and a molecular weight of 453.51 g/mol. Its IUPAC name is ethyl 6-fluoro-4-[4-(3-morpholin-4-ylpropoxy)anilino]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-fluoro-4-[4-(3-morpholin-4-ylpropoxy)anilino]quinoline-3-carboxylate
PubChem CID122193390
Molecular FormulaC25H28FN3O4
Molecular Weight453.51 g/mol
Exact Mass453.21
IUPAC Nameethyl 6-fluoro-4-[4-(3-morpholin-4-ylpropoxy)anilino]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(F)cc2c1Nc1ccc(OCCCN2CCOCC2)cc1
InChIInChI=1S/C25H28FN3O4/c1-2-32-25(30)22-17-27-23-9-4-18(26)16-21(23)24(22)28-19-5-7-20(8-6-19)33-13-3-10-29-11-14-31-15-12-29/h4-9,16-17H,2-3,10-15H2,1H3,(H,27,28)
InChIKeyCCNRNNWYCOAITH-UHFFFAOYSA-N
XLogP4.40
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-fluoro-4-[4-(3-morpholin-4-ylpropoxy)anilino]quinoline-3-carboxylate?
The IUPAC name of ethyl 6-fluoro-4-[4-(3-morpholin-4-ylpropoxy)anilino]quinoline-3-carboxylate (CID 122193390) is ethyl 6-fluoro-4-[4-(3-morpholin-4-ylpropoxy)anilino]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-fluoro-4-[4-(3-morpholin-4-ylpropoxy)anilino]quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-fluoro-4-[4-(3-morpholin-4-ylpropoxy)anilino]quinoline-3-carboxylate is CCOC(=O)c1cnc2ccc(F)cc2c1Nc1ccc(OCCCN2CCOCC2)cc1.
What is the InChIKey of ethyl 6-fluoro-4-[4-(3-morpholin-4-ylpropoxy)anilino]quinoline-3-carboxylate?
The InChIKey is CCNRNNWYCOAITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O4/c1-2-32-25(30)22-17-27-23-9-4-18(26)16-21(23)24(22)28-19-5-7-20(8-6-19)33-13-3-10-29-11-14-31-15-12-29/h4-9,16-17H,2-3,10-15H2,1H3,(H,27,28).
What are the key properties of ethyl 6-fluoro-4-[4-(3-morpholin-4-ylpropoxy)anilino]quinoline-3-carboxylate?
ethyl 6-fluoro-4-[4-(3-morpholin-4-ylpropoxy)anilino]quinoline-3-carboxylate has a molecular weight of 453.51 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-fluoro-4-[4-(3-morpholin-4-ylpropoxy)anilino]quinoline-3-carboxylate is sourced from PubChem (CID 122193390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).