(2,3,4,5,6-pentafluorophenyl)methyl (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate

C14H10F5NO3 — CID 91727502

IUPAC(2,3,4,5,6-pentafluorophenyl)methyl (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate
SMILESC=CCNC(=O)/C=C/C(=O)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H10F5NO3/c1-2-5-20-8(21)3-4-9(22)23-6-7-10(15)12(17)14(19)13(18)11(7)16/h2-4H,1,5-6H2,(H,20,21)/b4-3+
InChIKeyRBYLQSLCYFPNTO-ONEGZZNKSA-N
MW335.23 g/mol
LogP2.28
Rot. Bonds6

About (2,3,4,5,6-pentafluorophenyl)methyl (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate

(2,3,4,5,6-pentafluorophenyl)methyl (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate (PubChem CID 91727502) has the molecular formula C14H10F5NO3 and a molecular weight of 335.23 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl)methyl (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl)methyl (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate
PubChem CID91727502
Molecular FormulaC14H10F5NO3
Molecular Weight335.23 g/mol
Exact Mass335.06
IUPAC Name(2,3,4,5,6-pentafluorophenyl)methyl (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate
SMILESC=CCNC(=O)/C=C/C(=O)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H10F5NO3/c1-2-5-20-8(21)3-4-9(22)23-6-7-10(15)12(17)14(19)13(18)11(7)16/h2-4H,1,5-6H2,(H,20,21)/b4-3+
InChIKeyRBYLQSLCYFPNTO-ONEGZZNKSA-N
XLogP2.28
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate (CID 91727502) is (2,3,4,5,6-pentafluorophenyl)methyl (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl)methyl (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl)methyl (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate is C=CCNC(=O)/C=C/C(=O)OCc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl)methyl (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate?
The InChIKey is RBYLQSLCYFPNTO-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H10F5NO3/c1-2-5-20-8(21)3-4-9(22)23-6-7-10(15)12(17)14(19)13(18)11(7)16/h2-4H,1,5-6H2,(H,20,21)/b4-3+.
What are the key properties of (2,3,4,5,6-pentafluorophenyl)methyl (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate?
(2,3,4,5,6-pentafluorophenyl)methyl (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate has a molecular weight of 335.23 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl)methyl (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate is sourced from PubChem (CID 91727502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).