ethane;(Z)-1-phenyl-3-(2-phenylselanylanilino)but-2-en-1-one;(Z)-4-(2-phenylselanylanilino)pent-3-en-2-one

C41H42N2O2Se2 — CID 143582101

IUPACethane;(Z)-1-phenyl-3-(2-phenylselanylanilino)but-2-en-1-one;(Z)-4-(2-phenylselanylanilino)pent-3-en-2-one
SMILESC/C(=C/C(=O)c1ccccc1)Nc1ccccc1[Se]c1ccccc1.CC.CC(=O)/C=C(/C)Nc1ccccc1[Se]c1ccccc1
InChIInChI=1S/C22H19NOSe.C17H17NOSe.C2H6/c1-17(16-21(24)18-10-4-2-5-11-18)23-20-14-8-9-15-22(20)25-19-12-6-3-7-13-19;1-13(12-14(2)19)18-16-10-6-7-11-17(16)20-15-8-4-3-5-9-15;1-2/h2-16,23H,1H3;3-12,18H,1-2H3;1-2H3/b17-16-;13-12-;
InChIKeyNFQCYLVOUMNERK-ODJKEDHJSA-N
MW752.72 g/mol
LogP6.81
Rot. Bonds11

About ethane;(Z)-1-phenyl-3-(2-phenylselanylanilino)but-2-en-1-one;(Z)-4-(2-phenylselanylanilino)pent-3-en-2-one

ethane;(Z)-1-phenyl-3-(2-phenylselanylanilino)but-2-en-1-one;(Z)-4-(2-phenylselanylanilino)pent-3-en-2-one (PubChem CID 143582101) has the molecular formula C41H42N2O2Se2 and a molecular weight of 752.72 g/mol. Its IUPAC name is ethane;(Z)-1-phenyl-3-(2-phenylselanylanilino)but-2-en-1-one;(Z)-4-(2-phenylselanylanilino)pent-3-en-2-one.

Molecular Properties

Compound Nameethane;(Z)-1-phenyl-3-(2-phenylselanylanilino)but-2-en-1-one;(Z)-4-(2-phenylselanylanilino)pent-3-en-2-one
PubChem CID143582101
Molecular FormulaC41H42N2O2Se2
Molecular Weight752.72 g/mol
Exact Mass754.16
IUPAC Nameethane;(Z)-1-phenyl-3-(2-phenylselanylanilino)but-2-en-1-one;(Z)-4-(2-phenylselanylanilino)pent-3-en-2-one
SMILESC/C(=C/C(=O)c1ccccc1)Nc1ccccc1[Se]c1ccccc1.CC.CC(=O)/C=C(/C)Nc1ccccc1[Se]c1ccccc1
InChIInChI=1S/C22H19NOSe.C17H17NOSe.C2H6/c1-17(16-21(24)18-10-4-2-5-11-18)23-20-14-8-9-15-22(20)25-19-12-6-3-7-13-19;1-13(12-14(2)19)18-16-10-6-7-11-17(16)20-15-8-4-3-5-9-15;1-2/h2-16,23H,1H3;3-12,18H,1-2H3;1-2H3/b17-16-;13-12-;
InChIKeyNFQCYLVOUMNERK-ODJKEDHJSA-N
XLogP6.81
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.72
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2-(2,3,4,5,6-pentafluorophenyl)sulfanylanilino]-1-phenylbut-2-en-1-one
CID 102389426
(Z)-3-(2,6-dimethylanilino)-1-phenylbut-2-en-1-one
CID 177395416
(Z)-3-(4-chloroanilino)-1-phenylbut-2-en-1-one
CID 5408006
(Z)-3-[2-[2-(2,6-dimethylphenyl)ethyl]anilino]-1-phenylbut-2-en-1-one
CID 71027276
(Z)-4-(2-methoxyanilino)pent-3-en-2-one
CID 102222000
carbon monoxide;(Z)-3-hydroxy-1-phenylbut-2-en-1-one;rhodium
CID 135473696
(Z)-4-methylsulfanyl-4-[[5-[[(Z)-1-methylsulfanyl-3-oxo-3-phenylprop-1-enyl]amino]naphthalen-1-yl]amino]but-3-en-2-one
CID 144688723
3-(3,4-dichloroanilino)-1-phenylbut-2-en-1-one
CID 867749
(E)-1-phenyl-3-(4-phenyldiazenylanilino)but-2-en-1-one
CID 39428563
(Z)-3-[(3-hydroxy-2-pyridinyl)amino]-1-phenylbut-2-en-1-one
CID 56970838
(E)-4-phenyl-4-phenylselanylbut-3-en-2-one
CID 53355316
3-hydroxy-1-phenylbut-2-en-1-one;bis((E)-3-hydroxy-1-phenylbut-2-en-1-one);iron
CID 135504737

Frequently Asked Questions

What is the IUPAC name of ethane;(Z)-1-phenyl-3-(2-phenylselanylanilino)but-2-en-1-one;(Z)-4-(2-phenylselanylanilino)pent-3-en-2-one?
The IUPAC name of ethane;(Z)-1-phenyl-3-(2-phenylselanylanilino)but-2-en-1-one;(Z)-4-(2-phenylselanylanilino)pent-3-en-2-one (CID 143582101) is ethane;(Z)-1-phenyl-3-(2-phenylselanylanilino)but-2-en-1-one;(Z)-4-(2-phenylselanylanilino)pent-3-en-2-one.
What is the SMILES notation for ethane;(Z)-1-phenyl-3-(2-phenylselanylanilino)but-2-en-1-one;(Z)-4-(2-phenylselanylanilino)pent-3-en-2-one?
The canonical SMILES for ethane;(Z)-1-phenyl-3-(2-phenylselanylanilino)but-2-en-1-one;(Z)-4-(2-phenylselanylanilino)pent-3-en-2-one is C/C(=C/C(=O)c1ccccc1)Nc1ccccc1[Se]c1ccccc1.CC.CC(=O)/C=C(/C)Nc1ccccc1[Se]c1ccccc1.
What is the InChIKey of ethane;(Z)-1-phenyl-3-(2-phenylselanylanilino)but-2-en-1-one;(Z)-4-(2-phenylselanylanilino)pent-3-en-2-one?
The InChIKey is NFQCYLVOUMNERK-ODJKEDHJSA-N. The full InChI is InChI=1S/C22H19NOSe.C17H17NOSe.C2H6/c1-17(16-21(24)18-10-4-2-5-11-18)23-20-14-8-9-15-22(20)25-19-12-6-3-7-13-19;1-13(12-14(2)19)18-16-10-6-7-11-17(16)20-15-8-4-3-5-9-15;1-2/h2-16,23H,1H3;3-12,18H,1-2H3;1-2H3/b17-16-;13-12-;.
What are the key properties of ethane;(Z)-1-phenyl-3-(2-phenylselanylanilino)but-2-en-1-one;(Z)-4-(2-phenylselanylanilino)pent-3-en-2-one?
ethane;(Z)-1-phenyl-3-(2-phenylselanylanilino)but-2-en-1-one;(Z)-4-(2-phenylselanylanilino)pent-3-en-2-one has a molecular weight of 752.72 g/mol, XLogP of 6.81, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(Z)-1-phenyl-3-(2-phenylselanylanilino)but-2-en-1-one;(Z)-4-(2-phenylselanylanilino)pent-3-en-2-one is sourced from PubChem (CID 143582101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).