ethyl 2-[[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-methylamino]methyl]-5-(3-fluoro-6-methoxyquinolin-4-yl)pentanoate

C28H31F3N2O3 — CID 11533412

IUPACethyl 2-[[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-methylamino]methyl]-5-(3-fluoro-6-methoxyquinolin-4-yl)pentanoate
SMILESCCOC(=O)C(CCCc1c(F)cnc2ccc(OC)cc12)CN(C)C/C=C/c1cc(F)ccc1F
InChIInChI=1S/C28H31F3N2O3/c1-4-36-28(34)20(18-33(2)14-6-8-19-15-21(29)10-12-25(19)30)7-5-9-23-24-16-22(35-3)11-13-27(24)32-17-26(23)31/h6,8,10-13,15-17,20H,4-5,7,9,14,18H2,1-3H3/b8-6+
InChIKeyNEFZYIVABIYKJJ-SOFGYWHQSA-N
MW500.56 g/mol
LogP5.81
Rot. Bonds12

About ethyl 2-[[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-methylamino]methyl]-5-(3-fluoro-6-methoxyquinolin-4-yl)pentanoate

ethyl 2-[[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-methylamino]methyl]-5-(3-fluoro-6-methoxyquinolin-4-yl)pentanoate (PubChem CID 11533412) has the molecular formula C28H31F3N2O3 and a molecular weight of 500.56 g/mol. Its IUPAC name is ethyl 2-[[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-methylamino]methyl]-5-(3-fluoro-6-methoxyquinolin-4-yl)pentanoate.

Molecular Properties

Compound Nameethyl 2-[[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-methylamino]methyl]-5-(3-fluoro-6-methoxyquinolin-4-yl)pentanoate
PubChem CID11533412
Molecular FormulaC28H31F3N2O3
Molecular Weight500.56 g/mol
Exact Mass500.23
IUPAC Nameethyl 2-[[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-methylamino]methyl]-5-(3-fluoro-6-methoxyquinolin-4-yl)pentanoate
SMILESCCOC(=O)C(CCCc1c(F)cnc2ccc(OC)cc12)CN(C)C/C=C/c1cc(F)ccc1F
InChIInChI=1S/C28H31F3N2O3/c1-4-36-28(34)20(18-33(2)14-6-8-19-15-21(29)10-12-25(19)30)7-5-9-23-24-16-22(35-3)11-13-27(24)32-17-26(23)31/h6,8,10-13,15-17,20H,4-5,7,9,14,18H2,1-3H3/b8-6+
InChIKeyNEFZYIVABIYKJJ-SOFGYWHQSA-N
XLogP5.81
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.56
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-methylamino]methyl]-5-(3-fluoro-6-methoxyquinolin-4-yl)pentanoate?
The IUPAC name of ethyl 2-[[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-methylamino]methyl]-5-(3-fluoro-6-methoxyquinolin-4-yl)pentanoate (CID 11533412) is ethyl 2-[[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-methylamino]methyl]-5-(3-fluoro-6-methoxyquinolin-4-yl)pentanoate.
What is the SMILES notation for ethyl 2-[[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-methylamino]methyl]-5-(3-fluoro-6-methoxyquinolin-4-yl)pentanoate?
The canonical SMILES for ethyl 2-[[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-methylamino]methyl]-5-(3-fluoro-6-methoxyquinolin-4-yl)pentanoate is CCOC(=O)C(CCCc1c(F)cnc2ccc(OC)cc12)CN(C)C/C=C/c1cc(F)ccc1F.
What is the InChIKey of ethyl 2-[[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-methylamino]methyl]-5-(3-fluoro-6-methoxyquinolin-4-yl)pentanoate?
The InChIKey is NEFZYIVABIYKJJ-SOFGYWHQSA-N. The full InChI is InChI=1S/C28H31F3N2O3/c1-4-36-28(34)20(18-33(2)14-6-8-19-15-21(29)10-12-25(19)30)7-5-9-23-24-16-22(35-3)11-13-27(24)32-17-26(23)31/h6,8,10-13,15-17,20H,4-5,7,9,14,18H2,1-3H3/b8-6+.
What are the key properties of ethyl 2-[[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-methylamino]methyl]-5-(3-fluoro-6-methoxyquinolin-4-yl)pentanoate?
ethyl 2-[[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-methylamino]methyl]-5-(3-fluoro-6-methoxyquinolin-4-yl)pentanoate has a molecular weight of 500.56 g/mol, XLogP of 5.81, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-methylamino]methyl]-5-(3-fluoro-6-methoxyquinolin-4-yl)pentanoate is sourced from PubChem (CID 11533412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).