[4-[4-(2-aminoprop-2-enoyloxy)-3,5-difluorophenyl]-2-fluorophenyl] 2-aminoprop-2-enoate

C18H13F3N2O4 — CID 89020953

IUPAC[4-[4-(2-aminoprop-2-enoyloxy)-3,5-difluorophenyl]-2-fluorophenyl] 2-aminoprop-2-enoate
SMILESC=C(N)C(=O)Oc1ccc(-c2cc(F)c(OC(=O)C(=C)N)c(F)c2)cc1F
InChIInChI=1S/C18H13F3N2O4/c1-8(22)17(24)26-15-4-3-10(5-12(15)19)11-6-13(20)16(14(21)7-11)27-18(25)9(2)23/h3-7H,1-2,22-23H2
InChIKeyYJAZVNOBSNRIIK-UHFFFAOYSA-N
MW378.31 g/mol
LogP2.53
Rot. Bonds5

About [4-[4-(2-aminoprop-2-enoyloxy)-3,5-difluorophenyl]-2-fluorophenyl] 2-aminoprop-2-enoate

[4-[4-(2-aminoprop-2-enoyloxy)-3,5-difluorophenyl]-2-fluorophenyl] 2-aminoprop-2-enoate (PubChem CID 89020953) has the molecular formula C18H13F3N2O4 and a molecular weight of 378.31 g/mol. Its IUPAC name is [4-[4-(2-aminoprop-2-enoyloxy)-3,5-difluorophenyl]-2-fluorophenyl] 2-aminoprop-2-enoate.

Molecular Properties

Compound Name[4-[4-(2-aminoprop-2-enoyloxy)-3,5-difluorophenyl]-2-fluorophenyl] 2-aminoprop-2-enoate
PubChem CID89020953
Molecular FormulaC18H13F3N2O4
Molecular Weight378.31 g/mol
Exact Mass378.08
IUPAC Name[4-[4-(2-aminoprop-2-enoyloxy)-3,5-difluorophenyl]-2-fluorophenyl] 2-aminoprop-2-enoate
SMILESC=C(N)C(=O)Oc1ccc(-c2cc(F)c(OC(=O)C(=C)N)c(F)c2)cc1F
InChIInChI=1S/C18H13F3N2O4/c1-8(22)17(24)26-15-4-3-10(5-12(15)19)11-6-13(20)16(14(21)7-11)27-18(25)9(2)23/h3-7H,1-2,22-23H2
InChIKeyYJAZVNOBSNRIIK-UHFFFAOYSA-N
XLogP2.53
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-aminoprop-2-enoyloxy)-3,5-difluorophenyl]-2-fluorophenyl] 2-aminoprop-2-enoate?
The IUPAC name of [4-[4-(2-aminoprop-2-enoyloxy)-3,5-difluorophenyl]-2-fluorophenyl] 2-aminoprop-2-enoate (CID 89020953) is [4-[4-(2-aminoprop-2-enoyloxy)-3,5-difluorophenyl]-2-fluorophenyl] 2-aminoprop-2-enoate.
What is the SMILES notation for [4-[4-(2-aminoprop-2-enoyloxy)-3,5-difluorophenyl]-2-fluorophenyl] 2-aminoprop-2-enoate?
The canonical SMILES for [4-[4-(2-aminoprop-2-enoyloxy)-3,5-difluorophenyl]-2-fluorophenyl] 2-aminoprop-2-enoate is C=C(N)C(=O)Oc1ccc(-c2cc(F)c(OC(=O)C(=C)N)c(F)c2)cc1F.
What is the InChIKey of [4-[4-(2-aminoprop-2-enoyloxy)-3,5-difluorophenyl]-2-fluorophenyl] 2-aminoprop-2-enoate?
The InChIKey is YJAZVNOBSNRIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O4/c1-8(22)17(24)26-15-4-3-10(5-12(15)19)11-6-13(20)16(14(21)7-11)27-18(25)9(2)23/h3-7H,1-2,22-23H2.
What are the key properties of [4-[4-(2-aminoprop-2-enoyloxy)-3,5-difluorophenyl]-2-fluorophenyl] 2-aminoprop-2-enoate?
[4-[4-(2-aminoprop-2-enoyloxy)-3,5-difluorophenyl]-2-fluorophenyl] 2-aminoprop-2-enoate has a molecular weight of 378.31 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-aminoprop-2-enoyloxy)-3,5-difluorophenyl]-2-fluorophenyl] 2-aminoprop-2-enoate is sourced from PubChem (CID 89020953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).