ethyl 5-[[[1-(2-ethoxyethyl)-2-oxo-7-phenoxyquinolin-3-yl]methylamino]methyl]furan-2-carboxylate

C28H30N2O6 — CID 143688154

IUPACethyl 5-[[[1-(2-ethoxyethyl)-2-oxo-7-phenoxyquinolin-3-yl]methylamino]methyl]furan-2-carboxylate
SMILESCCOCCn1c(=O)c(CNCc2ccc(C(=O)OCC)o2)cc2ccc(Oc3ccccc3)cc21
InChIInChI=1S/C28H30N2O6/c1-3-33-15-14-30-25-17-23(35-22-8-6-5-7-9-22)11-10-20(25)16-21(27(30)31)18-29-19-24-12-13-26(36-24)28(32)34-4-2/h5-13,16-17,29H,3-4,14-15,18-19H2,1-2H3
InChIKeyQHTMIURGUPFSPC-UHFFFAOYSA-N
MW490.56 g/mol
LogP4.89
Rot. Bonds12

About ethyl 5-[[[1-(2-ethoxyethyl)-2-oxo-7-phenoxyquinolin-3-yl]methylamino]methyl]furan-2-carboxylate

ethyl 5-[[[1-(2-ethoxyethyl)-2-oxo-7-phenoxyquinolin-3-yl]methylamino]methyl]furan-2-carboxylate (PubChem CID 143688154) has the molecular formula C28H30N2O6 and a molecular weight of 490.56 g/mol. Its IUPAC name is ethyl 5-[[[1-(2-ethoxyethyl)-2-oxo-7-phenoxyquinolin-3-yl]methylamino]methyl]furan-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[[1-(2-ethoxyethyl)-2-oxo-7-phenoxyquinolin-3-yl]methylamino]methyl]furan-2-carboxylate
PubChem CID143688154
Molecular FormulaC28H30N2O6
Molecular Weight490.56 g/mol
Exact Mass490.21
IUPAC Nameethyl 5-[[[1-(2-ethoxyethyl)-2-oxo-7-phenoxyquinolin-3-yl]methylamino]methyl]furan-2-carboxylate
SMILESCCOCCn1c(=O)c(CNCc2ccc(C(=O)OCC)o2)cc2ccc(Oc3ccccc3)cc21
InChIInChI=1S/C28H30N2O6/c1-3-33-15-14-30-25-17-23(35-22-8-6-5-7-9-22)11-10-20(25)16-21(27(30)31)18-29-19-24-12-13-26(36-24)28(32)34-4-2/h5-13,16-17,29H,3-4,14-15,18-19H2,1-2H3
InChIKeyQHTMIURGUPFSPC-UHFFFAOYSA-N
XLogP4.89
TPSA91.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 5-[[[1-(2-ethoxyethyl)-2-oxo-7-phenoxyquinolin-3-yl]methylamino]methyl]furan-2-carboxylate?
The IUPAC name of ethyl 5-[[[1-(2-ethoxyethyl)-2-oxo-7-phenoxyquinolin-3-yl]methylamino]methyl]furan-2-carboxylate (CID 143688154) is ethyl 5-[[[1-(2-ethoxyethyl)-2-oxo-7-phenoxyquinolin-3-yl]methylamino]methyl]furan-2-carboxylate.
What is the SMILES notation for ethyl 5-[[[1-(2-ethoxyethyl)-2-oxo-7-phenoxyquinolin-3-yl]methylamino]methyl]furan-2-carboxylate?
The canonical SMILES for ethyl 5-[[[1-(2-ethoxyethyl)-2-oxo-7-phenoxyquinolin-3-yl]methylamino]methyl]furan-2-carboxylate is CCOCCn1c(=O)c(CNCc2ccc(C(=O)OCC)o2)cc2ccc(Oc3ccccc3)cc21.
What is the InChIKey of ethyl 5-[[[1-(2-ethoxyethyl)-2-oxo-7-phenoxyquinolin-3-yl]methylamino]methyl]furan-2-carboxylate?
The InChIKey is QHTMIURGUPFSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O6/c1-3-33-15-14-30-25-17-23(35-22-8-6-5-7-9-22)11-10-20(25)16-21(27(30)31)18-29-19-24-12-13-26(36-24)28(32)34-4-2/h5-13,16-17,29H,3-4,14-15,18-19H2,1-2H3.
What are the key properties of ethyl 5-[[[1-(2-ethoxyethyl)-2-oxo-7-phenoxyquinolin-3-yl]methylamino]methyl]furan-2-carboxylate?
ethyl 5-[[[1-(2-ethoxyethyl)-2-oxo-7-phenoxyquinolin-3-yl]methylamino]methyl]furan-2-carboxylate has a molecular weight of 490.56 g/mol, XLogP of 4.89, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[[1-(2-ethoxyethyl)-2-oxo-7-phenoxyquinolin-3-yl]methylamino]methyl]furan-2-carboxylate is sourced from PubChem (CID 143688154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).