(2,3,4,5,6-pentafluorophenyl)methyl (E)-4-(2-fluoroanilino)-4-oxobut-2-enoate

C17H9F6NO3 — CID 91727530

IUPAC(2,3,4,5,6-pentafluorophenyl)methyl (E)-4-(2-fluoroanilino)-4-oxobut-2-enoate
SMILESO=C(/C=C/C(=O)OCc1c(F)c(F)c(F)c(F)c1F)Nc1ccccc1F
InChIInChI=1S/C17H9F6NO3/c18-9-3-1-2-4-10(9)24-11(25)5-6-12(26)27-7-8-13(19)15(21)17(23)16(22)14(8)20/h1-6H,7H2,(H,24,25)/b6-5+
InChIKeyTWIQGJNZRLXITI-AATRIKPKSA-N
MW389.25 g/mol
LogP3.76
Rot. Bonds5

About (2,3,4,5,6-pentafluorophenyl)methyl (E)-4-(2-fluoroanilino)-4-oxobut-2-enoate

(2,3,4,5,6-pentafluorophenyl)methyl (E)-4-(2-fluoroanilino)-4-oxobut-2-enoate (PubChem CID 91727530) has the molecular formula C17H9F6NO3 and a molecular weight of 389.25 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl)methyl (E)-4-(2-fluoroanilino)-4-oxobut-2-enoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl)methyl (E)-4-(2-fluoroanilino)-4-oxobut-2-enoate
PubChem CID91727530
Molecular FormulaC17H9F6NO3
Molecular Weight389.25 g/mol
Exact Mass389.05
IUPAC Name(2,3,4,5,6-pentafluorophenyl)methyl (E)-4-(2-fluoroanilino)-4-oxobut-2-enoate
SMILESO=C(/C=C/C(=O)OCc1c(F)c(F)c(F)c(F)c1F)Nc1ccccc1F
InChIInChI=1S/C17H9F6NO3/c18-9-3-1-2-4-10(9)24-11(25)5-6-12(26)27-7-8-13(19)15(21)17(23)16(22)14(8)20/h1-6H,7H2,(H,24,25)/b6-5+
InChIKeyTWIQGJNZRLXITI-AATRIKPKSA-N
XLogP3.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 53.76
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 310557
2-Fluorobenzyl 2-(acetylamino)benzoate
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(2-Oxo-1,2-dihydroquinolin-3-yl)methyl benzoate
CID 664207
Ethyl 3-(3-phenylpropanoylamino)benzoate
CID 670777
[2-(2,4-Difluoroanilino)-2-oxoethyl] 4-formylbenzoate
CID 2437621
benzyl N-[2-(4-fluoroanilino)-2-oxoethyl]carbamate
CID 24207949
Ethyl 2-(2-fluorobenzamido)benzoate
CID 579501
Benzyl 3-(acetylamino)benzoate
CID 2953717
Methyl 4-[(4-fluorophenyl)carbamoyl]benzoate
CID 7733132
3-Bromo-4-[(2,4-difluorobenzyl)oxy]-1-(2,6-difluorophenyl)-6-methylpyridin-2(1H)-one
CID 22050143
3-chloro-4-[(2,4-difluorobenzyl)oxy]-1-(2,6-difluorophenyl)-6-methylpyridin-2(1H)-one
CID 22050346
Carbamic acid, (2-methylphenyl)-, phenylmethyl ester
CID 895304

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl (E)-4-(2-fluoroanilino)-4-oxobut-2-enoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl (E)-4-(2-fluoroanilino)-4-oxobut-2-enoate (CID 91727530) is (2,3,4,5,6-pentafluorophenyl)methyl (E)-4-(2-fluoroanilino)-4-oxobut-2-enoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl)methyl (E)-4-(2-fluoroanilino)-4-oxobut-2-enoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl)methyl (E)-4-(2-fluoroanilino)-4-oxobut-2-enoate is O=C(/C=C/C(=O)OCc1c(F)c(F)c(F)c(F)c1F)Nc1ccccc1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl)methyl (E)-4-(2-fluoroanilino)-4-oxobut-2-enoate?
The InChIKey is TWIQGJNZRLXITI-AATRIKPKSA-N. The full InChI is InChI=1S/C17H9F6NO3/c18-9-3-1-2-4-10(9)24-11(25)5-6-12(26)27-7-8-13(19)15(21)17(23)16(22)14(8)20/h1-6H,7H2,(H,24,25)/b6-5+.
What are the key properties of (2,3,4,5,6-pentafluorophenyl)methyl (E)-4-(2-fluoroanilino)-4-oxobut-2-enoate?
(2,3,4,5,6-pentafluorophenyl)methyl (E)-4-(2-fluoroanilino)-4-oxobut-2-enoate has a molecular weight of 389.25 g/mol, XLogP of 3.76, 5 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-(2-fluoroanilino)-4-oxobut-2-enoate is sourced from PubChem (CID 91727530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).