methyl 4-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-2-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]morpholine-2-carboxylate

C28H29F3N2O4 — CID 21113231

IUPACmethyl 4-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-2-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]morpholine-2-carboxylate
SMILESCOC(=O)C1(CCCc2c(F)cnc3ccc(OC)cc23)CN(C/C=C/c2cc(F)ccc2F)CCO1
InChIInChI=1S/C28H29F3N2O4/c1-35-21-8-10-26-23(16-21)22(25(31)17-32-26)6-3-11-28(27(34)36-2)18-33(13-14-37-28)12-4-5-19-15-20(29)7-9-24(19)30/h4-5,7-10,15-17H,3,6,11-14,18H2,1-2H3/b5-4+
InChIKeyNZIOETAKBBQYKC-SNAWJCMRSA-N
MW514.54 g/mol
LogP4.94
Rot. Bonds9

About methyl 4-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-2-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]morpholine-2-carboxylate

methyl 4-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-2-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]morpholine-2-carboxylate (PubChem CID 21113231) has the molecular formula C28H29F3N2O4 and a molecular weight of 514.54 g/mol. Its IUPAC name is methyl 4-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-2-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]morpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-2-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]morpholine-2-carboxylate
PubChem CID21113231
Molecular FormulaC28H29F3N2O4
Molecular Weight514.54 g/mol
Exact Mass514.21
IUPAC Namemethyl 4-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-2-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]morpholine-2-carboxylate
SMILESCOC(=O)C1(CCCc2c(F)cnc3ccc(OC)cc23)CN(C/C=C/c2cc(F)ccc2F)CCO1
InChIInChI=1S/C28H29F3N2O4/c1-35-21-8-10-26-23(16-21)22(25(31)17-32-26)6-3-11-28(27(34)36-2)18-33(13-14-37-28)12-4-5-19-15-20(29)7-9-24(19)30/h4-5,7-10,15-17H,3,6,11-14,18H2,1-2H3/b5-4+
InChIKeyNZIOETAKBBQYKC-SNAWJCMRSA-N
XLogP4.94
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.54
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-2-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]morpholine-2-carboxylate?
The IUPAC name of methyl 4-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-2-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]morpholine-2-carboxylate (CID 21113231) is methyl 4-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-2-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]morpholine-2-carboxylate.
What is the SMILES notation for methyl 4-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-2-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]morpholine-2-carboxylate?
The canonical SMILES for methyl 4-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-2-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]morpholine-2-carboxylate is COC(=O)C1(CCCc2c(F)cnc3ccc(OC)cc23)CN(C/C=C/c2cc(F)ccc2F)CCO1.
What is the InChIKey of methyl 4-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-2-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]morpholine-2-carboxylate?
The InChIKey is NZIOETAKBBQYKC-SNAWJCMRSA-N. The full InChI is InChI=1S/C28H29F3N2O4/c1-35-21-8-10-26-23(16-21)22(25(31)17-32-26)6-3-11-28(27(34)36-2)18-33(13-14-37-28)12-4-5-19-15-20(29)7-9-24(19)30/h4-5,7-10,15-17H,3,6,11-14,18H2,1-2H3/b5-4+.
What are the key properties of methyl 4-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-2-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]morpholine-2-carboxylate?
methyl 4-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-2-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]morpholine-2-carboxylate has a molecular weight of 514.54 g/mol, XLogP of 4.94, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-2-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]morpholine-2-carboxylate is sourced from PubChem (CID 21113231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).