(2,3,4,5,6-pentafluorophenyl)methyl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate

C26H20F5NO3 — CID 91699792

IUPAC(2,3,4,5,6-pentafluorophenyl)methyl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate
SMILESO=C(/C=C/C(=O)N(CCc1ccccc1)Cc1ccccc1)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C26H20F5NO3/c27-22-19(23(28)25(30)26(31)24(22)29)16-35-21(34)12-11-20(33)32(15-18-9-5-2-6-10-18)14-13-17-7-3-1-4-8-17/h1-12H,13-16H2/b12-11+
InChIKeyZACTUGKRNDVQCT-VAWYXSNFSA-N
MW489.44 g/mol
LogP5.25
Rot. Bonds9

About (2,3,4,5,6-pentafluorophenyl)methyl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate

(2,3,4,5,6-pentafluorophenyl)methyl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate (PubChem CID 91699792) has the molecular formula C26H20F5NO3 and a molecular weight of 489.44 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl)methyl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl)methyl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate
PubChem CID91699792
Molecular FormulaC26H20F5NO3
Molecular Weight489.44 g/mol
Exact Mass489.14
IUPAC Name(2,3,4,5,6-pentafluorophenyl)methyl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate
SMILESO=C(/C=C/C(=O)N(CCc1ccccc1)Cc1ccccc1)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C26H20F5NO3/c27-22-19(23(28)25(30)26(31)24(22)29)16-35-21(34)12-11-20(33)32(15-18-9-5-2-6-10-18)14-13-17-7-3-1-4-8-17/h1-12H,13-16H2/b12-11+
InChIKeyZACTUGKRNDVQCT-VAWYXSNFSA-N
XLogP5.25
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.44
LogP ≤ 55.25
H-Bond Donors ≤ 50
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

1-(4-((ethyl(propyl)amino)methyl)phenethyl)-4-(4-fluorobenzyloxy)pyridin-2(1H)-one
CID 45487284
4-(4-fluorobenzyloxy)-1-(4-((methyl(propyl)amino)methyl)phenethyl)pyridin-2(1H)-one
CID 45487309
4-(4-fluorobenzyloxy)-1-(4-(((2-fluoroethyl)(propyl)amino)methyl)phenethyl)pyridin-2(1H)-one
CID 45487356
1-(4-((diethylamino)methyl)phenethyl)-4-(4-fluorobenzyloxy)pyridin-2(1H)-one
CID 45487382
1-benzyl-4-[(4-fluorophenyl)methoxymethyl]piperidine;(Z)-but-2-enedioic acid
CID 44357819
1-benzyl-4-(benzyloxy)pyridin-2(1H)-one
CID 10193032
4-[(2,4-Difluorophenyl)methoxy]-6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-one
CID 122178642
4-[(2,4-Difluorophenyl)methoxy]-6-methyl-1-[(4-phenylphenyl)methyl]pyridin-2-one
CID 122178645
4-(benzyloxy)-1-(3-fluorobenzyl)-3-(trifluoromethyl)pyridin-2(1H)-one
CID 22050442
Dibenzylamino-acetic acid benzyl ester
CID 4683020
Benzyl 1-benzyl-2-oxo-4-phenylpyridine-3-carboxylate
CID 56598066
Fumaric acid, monoamide, N-benzyl-N-phenethyl-, 3,5-difluorophenyl ester
CID 91699961

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate (CID 91699792) is (2,3,4,5,6-pentafluorophenyl)methyl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl)methyl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl)methyl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate is O=C(/C=C/C(=O)N(CCc1ccccc1)Cc1ccccc1)OCc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl)methyl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate?
The InChIKey is ZACTUGKRNDVQCT-VAWYXSNFSA-N. The full InChI is InChI=1S/C26H20F5NO3/c27-22-19(23(28)25(30)26(31)24(22)29)16-35-21(34)12-11-20(33)32(15-18-9-5-2-6-10-18)14-13-17-7-3-1-4-8-17/h1-12H,13-16H2/b12-11+.
What are the key properties of (2,3,4,5,6-pentafluorophenyl)methyl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate?
(2,3,4,5,6-pentafluorophenyl)methyl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate has a molecular weight of 489.44 g/mol, XLogP of 5.25, 9 rotatable bonds, 0 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-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate is sourced from PubChem (CID 91699792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).