benzyl (Z)-3-acetamido-4-(2,4,5-trifluorophenyl)but-2-enoate

C19H16F3NO3 — CID 164523260

IUPACbenzyl (Z)-3-acetamido-4-(2,4,5-trifluorophenyl)but-2-enoate
SMILESCC(=O)N/C(=C\C(=O)OCc1ccccc1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C19H16F3NO3/c1-12(24)23-15(7-14-8-17(21)18(22)10-16(14)20)9-19(25)26-11-13-5-3-2-4-6-13/h2-6,8-10H,7,11H2,1H3,(H,23,24)/b15-9-
InChIKeyDUYRBOWARZMYTO-DHDCSXOGSA-N
MW363.34 g/mol
LogP3.41
Rot. Bonds6

About benzyl (Z)-3-acetamido-4-(2,4,5-trifluorophenyl)but-2-enoate

benzyl (Z)-3-acetamido-4-(2,4,5-trifluorophenyl)but-2-enoate (PubChem CID 164523260) has the molecular formula C19H16F3NO3 and a molecular weight of 363.34 g/mol. Its IUPAC name is benzyl (Z)-3-acetamido-4-(2,4,5-trifluorophenyl)but-2-enoate.

Molecular Properties

Compound Namebenzyl (Z)-3-acetamido-4-(2,4,5-trifluorophenyl)but-2-enoate
PubChem CID164523260
Molecular FormulaC19H16F3NO3
Molecular Weight363.34 g/mol
Exact Mass363.11
IUPAC Namebenzyl (Z)-3-acetamido-4-(2,4,5-trifluorophenyl)but-2-enoate
SMILESCC(=O)N/C(=C\C(=O)OCc1ccccc1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C19H16F3NO3/c1-12(24)23-15(7-14-8-17(21)18(22)10-16(14)20)9-19(25)26-11-13-5-3-2-4-6-13/h2-6,8-10H,7,11H2,1H3,(H,23,24)/b15-9-
InChIKeyDUYRBOWARZMYTO-DHDCSXOGSA-N
XLogP3.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (Z)-3-acetamido-4-(2,4,5-trifluorophenyl)but-2-enoate?
The IUPAC name of benzyl (Z)-3-acetamido-4-(2,4,5-trifluorophenyl)but-2-enoate (CID 164523260) is benzyl (Z)-3-acetamido-4-(2,4,5-trifluorophenyl)but-2-enoate.
What is the SMILES notation for benzyl (Z)-3-acetamido-4-(2,4,5-trifluorophenyl)but-2-enoate?
The canonical SMILES for benzyl (Z)-3-acetamido-4-(2,4,5-trifluorophenyl)but-2-enoate is CC(=O)N/C(=C\C(=O)OCc1ccccc1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of benzyl (Z)-3-acetamido-4-(2,4,5-trifluorophenyl)but-2-enoate?
The InChIKey is DUYRBOWARZMYTO-DHDCSXOGSA-N. The full InChI is InChI=1S/C19H16F3NO3/c1-12(24)23-15(7-14-8-17(21)18(22)10-16(14)20)9-19(25)26-11-13-5-3-2-4-6-13/h2-6,8-10H,7,11H2,1H3,(H,23,24)/b15-9-.
What are the key properties of benzyl (Z)-3-acetamido-4-(2,4,5-trifluorophenyl)but-2-enoate?
benzyl (Z)-3-acetamido-4-(2,4,5-trifluorophenyl)but-2-enoate has a molecular weight of 363.34 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (Z)-3-acetamido-4-(2,4,5-trifluorophenyl)but-2-enoate is sourced from PubChem (CID 164523260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).