methyl 4-[[[(5E)-2,6-difluorohepta-1,5-dien-3-yl]-(morpholine-4-carbonyl)amino]methyl]benzoate

C21H26F2N2O4 — CID 144741542

IUPACmethyl 4-[[[(5E)-2,6-difluorohepta-1,5-dien-3-yl]-(morpholine-4-carbonyl)amino]methyl]benzoate
SMILESC=C(F)C(C/C=C(\C)F)N(Cc1ccc(C(=O)OC)cc1)C(=O)N1CCOCC1
InChIInChI=1S/C21H26F2N2O4/c1-15(22)4-9-19(16(2)23)25(21(27)24-10-12-29-13-11-24)14-17-5-7-18(8-6-17)20(26)28-3/h4-8,19H,2,9-14H2,1,3H3/b15-4+
InChIKeyVVWONZZYUJAOQM-SYZQJQIISA-N
MW408.45 g/mol
LogP3.84
Rot. Bonds7

About methyl 4-[[[(5E)-2,6-difluorohepta-1,5-dien-3-yl]-(morpholine-4-carbonyl)amino]methyl]benzoate

methyl 4-[[[(5E)-2,6-difluorohepta-1,5-dien-3-yl]-(morpholine-4-carbonyl)amino]methyl]benzoate (PubChem CID 144741542) has the molecular formula C21H26F2N2O4 and a molecular weight of 408.45 g/mol. Its IUPAC name is methyl 4-[[[(5E)-2,6-difluorohepta-1,5-dien-3-yl]-(morpholine-4-carbonyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[(5E)-2,6-difluorohepta-1,5-dien-3-yl]-(morpholine-4-carbonyl)amino]methyl]benzoate
PubChem CID144741542
Molecular FormulaC21H26F2N2O4
Molecular Weight408.45 g/mol
Exact Mass408.19
IUPAC Namemethyl 4-[[[(5E)-2,6-difluorohepta-1,5-dien-3-yl]-(morpholine-4-carbonyl)amino]methyl]benzoate
SMILESC=C(F)C(C/C=C(\C)F)N(Cc1ccc(C(=O)OC)cc1)C(=O)N1CCOCC1
InChIInChI=1S/C21H26F2N2O4/c1-15(22)4-9-19(16(2)23)25(21(27)24-10-12-29-13-11-24)14-17-5-7-18(8-6-17)20(26)28-3/h4-8,19H,2,9-14H2,1,3H3/b15-4+
InChIKeyVVWONZZYUJAOQM-SYZQJQIISA-N
XLogP3.84
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[[(5E)-2,6-difluorohepta-1,5-dien-3-yl]-(morpholine-4-carbonyl)amino]methyl]benzoate with MolForge

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Related Compounds

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methyl 4-[[4-fluoro-3-methyl-N-(morpholine-4-carbonyl)anilino]methyl]benzoate
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methyl 4-[[3-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate;morpholine-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(5E)-2,6-difluorohepta-1,5-dien-3-yl]-(morpholine-4-carbonyl)amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[(5E)-2,6-difluorohepta-1,5-dien-3-yl]-(morpholine-4-carbonyl)amino]methyl]benzoate (CID 144741542) is methyl 4-[[[(5E)-2,6-difluorohepta-1,5-dien-3-yl]-(morpholine-4-carbonyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[(5E)-2,6-difluorohepta-1,5-dien-3-yl]-(morpholine-4-carbonyl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[(5E)-2,6-difluorohepta-1,5-dien-3-yl]-(morpholine-4-carbonyl)amino]methyl]benzoate is C=C(F)C(C/C=C(\C)F)N(Cc1ccc(C(=O)OC)cc1)C(=O)N1CCOCC1.
What is the InChIKey of methyl 4-[[[(5E)-2,6-difluorohepta-1,5-dien-3-yl]-(morpholine-4-carbonyl)amino]methyl]benzoate?
The InChIKey is VVWONZZYUJAOQM-SYZQJQIISA-N. The full InChI is InChI=1S/C21H26F2N2O4/c1-15(22)4-9-19(16(2)23)25(21(27)24-10-12-29-13-11-24)14-17-5-7-18(8-6-17)20(26)28-3/h4-8,19H,2,9-14H2,1,3H3/b15-4+.
What are the key properties of methyl 4-[[[(5E)-2,6-difluorohepta-1,5-dien-3-yl]-(morpholine-4-carbonyl)amino]methyl]benzoate?
methyl 4-[[[(5E)-2,6-difluorohepta-1,5-dien-3-yl]-(morpholine-4-carbonyl)amino]methyl]benzoate has a molecular weight of 408.45 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[(5E)-2,6-difluorohepta-1,5-dien-3-yl]-(morpholine-4-carbonyl)amino]methyl]benzoate is sourced from PubChem (CID 144741542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).