methyl 2-[5-[3-(2,6-difluorophenyl)prop-2-enoylamino]quinolin-8-yl]oxyacetate

C21H16F2N2O4 — CID 71847241

IUPACmethyl 2-[5-[3-(2,6-difluorophenyl)prop-2-enoylamino]quinolin-8-yl]oxyacetate
SMILESCOC(=O)COc1ccc(NC(=O)C=Cc2c(F)cccc2F)c2cccnc12
InChIInChI=1S/C21H16F2N2O4/c1-28-20(27)12-29-18-9-8-17(14-4-3-11-24-21(14)18)25-19(26)10-7-13-15(22)5-2-6-16(13)23/h2-11H,12H2,1H3,(H,25,26)
InChIKeySOZJVDJDUWWSFN-UHFFFAOYSA-N
MW398.37 g/mol
LogP3.72
Rot. Bonds6

About methyl 2-[5-[3-(2,6-difluorophenyl)prop-2-enoylamino]quinolin-8-yl]oxyacetate

methyl 2-[5-[3-(2,6-difluorophenyl)prop-2-enoylamino]quinolin-8-yl]oxyacetate (PubChem CID 71847241) has the molecular formula C21H16F2N2O4 and a molecular weight of 398.37 g/mol. Its IUPAC name is methyl 2-[5-[3-(2,6-difluorophenyl)prop-2-enoylamino]quinolin-8-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[5-[3-(2,6-difluorophenyl)prop-2-enoylamino]quinolin-8-yl]oxyacetate
PubChem CID71847241
Molecular FormulaC21H16F2N2O4
Molecular Weight398.37 g/mol
Exact Mass398.11
IUPAC Namemethyl 2-[5-[3-(2,6-difluorophenyl)prop-2-enoylamino]quinolin-8-yl]oxyacetate
SMILESCOC(=O)COc1ccc(NC(=O)C=Cc2c(F)cccc2F)c2cccnc12
InChIInChI=1S/C21H16F2N2O4/c1-28-20(27)12-29-18-9-8-17(14-4-3-11-24-21(14)18)25-19(26)10-7-13-15(22)5-2-6-16(13)23/h2-11H,12H2,1H3,(H,25,26)
InChIKeySOZJVDJDUWWSFN-UHFFFAOYSA-N
XLogP3.72
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3,4-dimethoxyphenyl)-N-(8-ethoxyquinolin-5-yl)prop-2-enamide
CID 39834698
4-[[8-(2-methoxy-2-oxoethoxy)quinolin-5-yl]carbamoylamino]butanoic acid
CID 122087193
(E)-3-(4-methoxyphenyl)-N-(8-propoxyquinolin-5-yl)prop-2-enamide
CID 39834689
methyl 2-(5-chloroquinolin-8-yl)oxyacetate
CID 15257198
methyl 2-[5-(quinoline-6-carbonylamino)quinolin-8-yl]oxyacetate
CID 75429912
(E)-3-(3-fluoro-4-methoxyphenyl)-N-quinolin-8-ylprop-2-enamide
CID 18200446
(E)-3-(1,3-benzodioxol-5-yl)-N-(8-methoxyquinolin-5-yl)prop-2-enamide
CID 60575422
2-(5-chloroquinolin-8-yl)oxy-N-(2,3,4-trifluorophenyl)acetamide
CID 8716409
4-methoxy-N-(8-methoxyquinolin-5-yl)butanamide
CID 47383104
2-(4-methoxyphenoxy)-N-(8-methoxyquinolin-5-yl)acetamide
CID 26823047
2-(4-chlorophenoxy)-N-(8-methoxyquinolin-5-yl)acetamide
CID 26823034
methyl 2-(2,3-difluorophenoxy)acetate
CID 63037600

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[3-(2,6-difluorophenyl)prop-2-enoylamino]quinolin-8-yl]oxyacetate?
The IUPAC name of methyl 2-[5-[3-(2,6-difluorophenyl)prop-2-enoylamino]quinolin-8-yl]oxyacetate (CID 71847241) is methyl 2-[5-[3-(2,6-difluorophenyl)prop-2-enoylamino]quinolin-8-yl]oxyacetate.
What is the SMILES notation for methyl 2-[5-[3-(2,6-difluorophenyl)prop-2-enoylamino]quinolin-8-yl]oxyacetate?
The canonical SMILES for methyl 2-[5-[3-(2,6-difluorophenyl)prop-2-enoylamino]quinolin-8-yl]oxyacetate is COC(=O)COc1ccc(NC(=O)C=Cc2c(F)cccc2F)c2cccnc12.
What is the InChIKey of methyl 2-[5-[3-(2,6-difluorophenyl)prop-2-enoylamino]quinolin-8-yl]oxyacetate?
The InChIKey is SOZJVDJDUWWSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N2O4/c1-28-20(27)12-29-18-9-8-17(14-4-3-11-24-21(14)18)25-19(26)10-7-13-15(22)5-2-6-16(13)23/h2-11H,12H2,1H3,(H,25,26).
What are the key properties of methyl 2-[5-[3-(2,6-difluorophenyl)prop-2-enoylamino]quinolin-8-yl]oxyacetate?
methyl 2-[5-[3-(2,6-difluorophenyl)prop-2-enoylamino]quinolin-8-yl]oxyacetate has a molecular weight of 398.37 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[3-(2,6-difluorophenyl)prop-2-enoylamino]quinolin-8-yl]oxyacetate is sourced from PubChem (CID 71847241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).