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

C26H34N4O6Se2 — CID 142589382

IUPAC(2E)-3-(4-ethoxyphenyl)-N-[2-[2-[[(2E)-3-(4-ethoxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide
SMILESCCOc1ccc(C/C(=N\O)C(=O)NCC[Se][Se]CCNC(=O)/C(Cc2ccc(OCC)cc2)=N/O)cc1
InChIInChI=1S/C26H34N4O6Se2/c1-3-35-21-9-5-19(6-10-21)17-23(29-33)25(31)27-13-15-37-38-16-14-28-26(32)24(30-34)18-20-7-11-22(12-8-20)36-4-2/h5-12,33-34H,3-4,13-18H2,1-2H3,(H,27,31)(H,28,32)/b29-23+,30-24+
InChIKeyLAGAFLBENYDRDD-HCTXVGCHSA-N
MW656.50 g/mol
LogP2.32
Rot. Bonds17

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

(2E)-3-(4-ethoxyphenyl)-N-[2-[2-[[(2E)-3-(4-ethoxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide (PubChem CID 142589382) has the molecular formula C26H34N4O6Se2 and a molecular weight of 656.50 g/mol. Its IUPAC name is (2E)-3-(4-ethoxyphenyl)-N-[2-[2-[[(2E)-3-(4-ethoxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide.

Molecular Properties

Compound Name(2E)-3-(4-ethoxyphenyl)-N-[2-[2-[[(2E)-3-(4-ethoxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide
PubChem CID142589382
Molecular FormulaC26H34N4O6Se2
Molecular Weight656.50 g/mol
Exact Mass658.08
IUPAC Name(2E)-3-(4-ethoxyphenyl)-N-[2-[2-[[(2E)-3-(4-ethoxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide
SMILESCCOc1ccc(C/C(=N\O)C(=O)NCC[Se][Se]CCNC(=O)/C(Cc2ccc(OCC)cc2)=N/O)cc1
InChIInChI=1S/C26H34N4O6Se2/c1-3-35-21-9-5-19(6-10-21)17-23(29-33)25(31)27-13-15-37-38-16-14-28-26(32)24(30-34)18-20-7-11-22(12-8-20)36-4-2/h5-12,33-34H,3-4,13-18H2,1-2H3,(H,27,31)(H,28,32)/b29-23+,30-24+
InChIKeyLAGAFLBENYDRDD-HCTXVGCHSA-N
XLogP2.32
TPSA141.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.50
LogP ≤ 52.32
H-Bond Donors ≤ 54
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'}

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Related Compounds

6-[{(2s)-2-Amino-3-[4-(Benzyloxy)phenyl]propyl}(Hydroxy)amino]-6-Oxohexanoic Acid)
CID 23644581
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Aplysamine 2
CID 6411696
(9s,12s)-9-(1-Methylethyl)-N-[(8s,11s)-8-[(1s)-1-Methylpropyl]-7,10-Dioxo-2-Oxa-6,9-Diazabicyclo[11.2.2]heptadeca-1(15),13,16-Trien-11-Yl]-7,10-Dioxo-2-Oxa-8,11-Diazabicyclo[12.2.2]octadeca-1(16),14,17-Triene-12-Carboxamide
CID 24755475
Vpc12249
CID 10282223
6-[[(2S)-2-azaniumyl-3-(4-phenylmethoxyphenyl)propyl]-hydroxyamino]-6-oxohexanoate
CID 44629595
(7S,8R,11S)-7-N-hydroxy-11-N-methyl-9-oxo-8-(4-phenylmethoxybutyl)-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7,11-dicarboxamide
CID 44306277
(7S,8R,11S)-8-[3-(4-ethoxyphenyl)propyl]-7-N-hydroxy-11-N-methyl-9-oxo-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7,11-dicarboxamide
CID 44330095
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CID 1716197
N-cyclohexyl-3-(4-methoxyphenyl)propanamide
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N-benzyl-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 3238182
(2E)-3-(3-bromo-4-methoxyphenyl)-N-[2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]-2-hydroxyiminopropanamide
CID 6399301

Frequently Asked Questions

What is the IUPAC name of (2E)-3-(4-ethoxyphenyl)-N-[2-[2-[[(2E)-3-(4-ethoxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide?
The IUPAC name of (2E)-3-(4-ethoxyphenyl)-N-[2-[2-[[(2E)-3-(4-ethoxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide (CID 142589382) is (2E)-3-(4-ethoxyphenyl)-N-[2-[2-[[(2E)-3-(4-ethoxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide.
What is the SMILES notation for (2E)-3-(4-ethoxyphenyl)-N-[2-[2-[[(2E)-3-(4-ethoxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide?
The canonical SMILES for (2E)-3-(4-ethoxyphenyl)-N-[2-[2-[[(2E)-3-(4-ethoxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide is CCOc1ccc(C/C(=N\O)C(=O)NCC[Se][Se]CCNC(=O)/C(Cc2ccc(OCC)cc2)=N/O)cc1.
What is the InChIKey of (2E)-3-(4-ethoxyphenyl)-N-[2-[2-[[(2E)-3-(4-ethoxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide?
The InChIKey is LAGAFLBENYDRDD-HCTXVGCHSA-N. The full InChI is InChI=1S/C26H34N4O6Se2/c1-3-35-21-9-5-19(6-10-21)17-23(29-33)25(31)27-13-15-37-38-16-14-28-26(32)24(30-34)18-20-7-11-22(12-8-20)36-4-2/h5-12,33-34H,3-4,13-18H2,1-2H3,(H,27,31)(H,28,32)/b29-23+,30-24+.
What are the key properties of (2E)-3-(4-ethoxyphenyl)-N-[2-[2-[[(2E)-3-(4-ethoxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide?
(2E)-3-(4-ethoxyphenyl)-N-[2-[2-[[(2E)-3-(4-ethoxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide has a molecular weight of 656.50 g/mol, XLogP of 2.32, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-(4-ethoxyphenyl)-N-[2-[2-[[(2E)-3-(4-ethoxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide is sourced from PubChem (CID 142589382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).