3-methoxypropyl (E)-3-(4-azido-3,5-difluorophenyl)prop-2-enoate

C13H13F2N3O3 — CID 170375790

IUPAC3-methoxypropyl (E)-3-(4-azido-3,5-difluorophenyl)prop-2-enoate
SMILESCOCCCOC(=O)/C=C/c1cc(F)c(N=[N+]=[N-])c(F)c1
InChIInChI=1S/C13H13F2N3O3/c1-20-5-2-6-21-12(19)4-3-9-7-10(14)13(17-18-16)11(15)8-9/h3-4,7-8H,2,5-6H2,1H3/b4-3+
InChIKeyUBIYIRAZMCCGKC-ONEGZZNKSA-N
MW297.26 g/mol
LogP3.50
Rot. Bonds7

About 3-methoxypropyl (E)-3-(4-azido-3,5-difluorophenyl)prop-2-enoate

3-methoxypropyl (E)-3-(4-azido-3,5-difluorophenyl)prop-2-enoate (PubChem CID 170375790) has the molecular formula C13H13F2N3O3 and a molecular weight of 297.26 g/mol. Its IUPAC name is 3-methoxypropyl (E)-3-(4-azido-3,5-difluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name3-methoxypropyl (E)-3-(4-azido-3,5-difluorophenyl)prop-2-enoate
PubChem CID170375790
Molecular FormulaC13H13F2N3O3
Molecular Weight297.26 g/mol
Exact Mass297.09
IUPAC Name3-methoxypropyl (E)-3-(4-azido-3,5-difluorophenyl)prop-2-enoate
SMILESCOCCCOC(=O)/C=C/c1cc(F)c(N=[N+]=[N-])c(F)c1
InChIInChI=1S/C13H13F2N3O3/c1-20-5-2-6-21-12(19)4-3-9-7-10(14)13(17-18-16)11(15)8-9/h3-4,7-8H,2,5-6H2,1H3/b4-3+
InChIKeyUBIYIRAZMCCGKC-ONEGZZNKSA-N
XLogP3.50
TPSA84.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.26
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

butyl 3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoate
CID 66733763
butyl 3-(3,5-difluoro-4-methylphenyl)prop-2-enoate
CID 66733998
butyl 3-(3-fluoro-4-hydroxyphenyl)prop-2-enoate
CID 77267688
bis(3-methoxypropyl) (Z)-but-2-enedioate
CID 87255789
3-prop-2-enoyloxypropyl (E)-3-(3,5-difluorophenyl)prop-2-enoate
CID 70288420
3-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]oxypropyl 2-methylprop-2-enoate
CID 70288999
2-methoxyethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 138530546
methyl 4-[(E)-3-(4-methoxybutoxy)-3-oxoprop-1-enyl]benzoate
CID 60562730
2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-3-(3,5-diiodophenyl)prop-2-enoate
CID 102355419
propyl (E)-3-(3,4-difluorophenyl)prop-2-enoate
CID 141353403
3-(4-fluorophenoxy)propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 7794956
ethyl 3-[4-hydroxy-3-(3-methoxypropoxy)phenyl]prop-2-enoate
CID 66907011

Frequently Asked Questions

What is the IUPAC name of 3-methoxypropyl (E)-3-(4-azido-3,5-difluorophenyl)prop-2-enoate?
The IUPAC name of 3-methoxypropyl (E)-3-(4-azido-3,5-difluorophenyl)prop-2-enoate (CID 170375790) is 3-methoxypropyl (E)-3-(4-azido-3,5-difluorophenyl)prop-2-enoate.
What is the SMILES notation for 3-methoxypropyl (E)-3-(4-azido-3,5-difluorophenyl)prop-2-enoate?
The canonical SMILES for 3-methoxypropyl (E)-3-(4-azido-3,5-difluorophenyl)prop-2-enoate is COCCCOC(=O)/C=C/c1cc(F)c(N=[N+]=[N-])c(F)c1.
What is the InChIKey of 3-methoxypropyl (E)-3-(4-azido-3,5-difluorophenyl)prop-2-enoate?
The InChIKey is UBIYIRAZMCCGKC-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H13F2N3O3/c1-20-5-2-6-21-12(19)4-3-9-7-10(14)13(17-18-16)11(15)8-9/h3-4,7-8H,2,5-6H2,1H3/b4-3+.
What are the key properties of 3-methoxypropyl (E)-3-(4-azido-3,5-difluorophenyl)prop-2-enoate?
3-methoxypropyl (E)-3-(4-azido-3,5-difluorophenyl)prop-2-enoate has a molecular weight of 297.26 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypropyl (E)-3-(4-azido-3,5-difluorophenyl)prop-2-enoate is sourced from PubChem (CID 170375790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).