(2E)-3-(3-fluoro-4-hydroxyphenyl)-N-[2-[2-[[(2E)-3-(3-fluoro-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide

C22H24F2N4O6Se2 — CID 142589384

IUPAC(2E)-3-(3-fluoro-4-hydroxyphenyl)-N-[2-[2-[[(2E)-3-(3-fluoro-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide
SMILESO=C(NCC[Se][Se]CCNC(=O)/C(Cc1ccc(O)c(F)c1)=N/O)/C(Cc1ccc(O)c(F)c1)=N/O
InChIInChI=1S/C22H24F2N4O6Se2/c23-15-9-13(1-3-19(15)29)11-17(27-33)21(31)25-5-7-35-36-8-6-26-22(32)18(28-34)12-14-2-4-20(30)16(24)10-14/h1-4,9-10,29-30,33-34H,5-8,11-12H2,(H,25,31)(H,26,32)/b27-17+,28-18+
InChIKeyKTIJFVFEJFAHFC-XUIWWLCJSA-N
MW636.37 g/mol
LogP1.21
Rot. Bonds13

About (2E)-3-(3-fluoro-4-hydroxyphenyl)-N-[2-[2-[[(2E)-3-(3-fluoro-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide

(2E)-3-(3-fluoro-4-hydroxyphenyl)-N-[2-[2-[[(2E)-3-(3-fluoro-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide (PubChem CID 142589384) has the molecular formula C22H24F2N4O6Se2 and a molecular weight of 636.37 g/mol. Its IUPAC name is (2E)-3-(3-fluoro-4-hydroxyphenyl)-N-[2-[2-[[(2E)-3-(3-fluoro-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide.

Molecular Properties

Compound Name(2E)-3-(3-fluoro-4-hydroxyphenyl)-N-[2-[2-[[(2E)-3-(3-fluoro-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide
PubChem CID142589384
Molecular FormulaC22H24F2N4O6Se2
Molecular Weight636.37 g/mol
Exact Mass638.00
IUPAC Name(2E)-3-(3-fluoro-4-hydroxyphenyl)-N-[2-[2-[[(2E)-3-(3-fluoro-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide
SMILESO=C(NCC[Se][Se]CCNC(=O)/C(Cc1ccc(O)c(F)c1)=N/O)/C(Cc1ccc(O)c(F)c1)=N/O
InChIInChI=1S/C22H24F2N4O6Se2/c23-15-9-13(1-3-19(15)29)11-17(27-33)21(31)25-5-7-35-36-8-6-26-22(32)18(28-34)12-14-2-4-20(30)16(24)10-14/h1-4,9-10,29-30,33-34H,5-8,11-12H2,(H,25,31)(H,26,32)/b27-17+,28-18+
InChIKeyKTIJFVFEJFAHFC-XUIWWLCJSA-N
XLogP1.21
TPSA163.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.37
LogP ≤ 51.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2E)-3-(3-fluoro-4-hydroxyphenyl)-N-[2-[2-[[(2E)-3-(3-fluoro-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide with MolForge

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Related Compounds

Tyrosyl alanyl-glycyl-phenylalaninamide
CID 5490373
(5S,8S,10Z,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-benzyl-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carboxamide
CID 16116088
Frakefamide
CID 9829352
(5S,8R,10E,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-benzyl-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carboxamide
CID 16116220
3-Fluoro dicyclotyrosine
CID 146020566
(5S,8S,10E,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-benzyl-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carboxamide
CID 16116089
Tyrosyl-alanyl-phenylalanyl-glycinamide
CID 132901
3-(4-Hydroxy-phenyl)-N-(4-phenyl-butyl)-propionamide
CID 10661731
(2E)-3-(3-chloro-4-hydroxyphenyl)-N-[2-[2-[[(2E)-3-(3-chloro-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide
CID 142589360
Hdac-IN-73
CID 142589371
3-(4-hydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]propanamide
CID 387940
Dermorphin(1-4)amide
CID 5487533

Frequently Asked Questions

What is the IUPAC name of (2E)-3-(3-fluoro-4-hydroxyphenyl)-N-[2-[2-[[(2E)-3-(3-fluoro-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide?
The IUPAC name of (2E)-3-(3-fluoro-4-hydroxyphenyl)-N-[2-[2-[[(2E)-3-(3-fluoro-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide (CID 142589384) is (2E)-3-(3-fluoro-4-hydroxyphenyl)-N-[2-[2-[[(2E)-3-(3-fluoro-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide.
What is the SMILES notation for (2E)-3-(3-fluoro-4-hydroxyphenyl)-N-[2-[2-[[(2E)-3-(3-fluoro-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide?
The canonical SMILES for (2E)-3-(3-fluoro-4-hydroxyphenyl)-N-[2-[2-[[(2E)-3-(3-fluoro-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide is O=C(NCC[Se][Se]CCNC(=O)/C(Cc1ccc(O)c(F)c1)=N/O)/C(Cc1ccc(O)c(F)c1)=N/O.
What is the InChIKey of (2E)-3-(3-fluoro-4-hydroxyphenyl)-N-[2-[2-[[(2E)-3-(3-fluoro-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide?
The InChIKey is KTIJFVFEJFAHFC-XUIWWLCJSA-N. The full InChI is InChI=1S/C22H24F2N4O6Se2/c23-15-9-13(1-3-19(15)29)11-17(27-33)21(31)25-5-7-35-36-8-6-26-22(32)18(28-34)12-14-2-4-20(30)16(24)10-14/h1-4,9-10,29-30,33-34H,5-8,11-12H2,(H,25,31)(H,26,32)/b27-17+,28-18+.
What are the key properties of (2E)-3-(3-fluoro-4-hydroxyphenyl)-N-[2-[2-[[(2E)-3-(3-fluoro-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide?
(2E)-3-(3-fluoro-4-hydroxyphenyl)-N-[2-[2-[[(2E)-3-(3-fluoro-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide has a molecular weight of 636.37 g/mol, XLogP of 1.21, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-(3-fluoro-4-hydroxyphenyl)-N-[2-[2-[[(2E)-3-(3-fluoro-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide is sourced from PubChem (CID 142589384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).