benzene;ethane;methanol;N-(1-oxopropan-2-yl)but-2-enamide;N-(1-oxopropan-2-yl)propanamide;bis(yttrium)

C42H62N2O7Y2-2 — CID 162131349

IUPACbenzene;ethane;methanol;N-(1-oxopropan-2-yl)but-2-enamide;N-(1-oxopropan-2-yl)propanamide;bis(yttrium)
SMILESCC.CC=CC(=O)NC(C)[C-]=O.CCC(=O)NC(C)[C-]=O.CO.CO.CO.[Y].[Y].c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/C7H10NO2.C6H10NO2.4C6H6.C2H6.3CH4O.2Y/c1-3-4-7(10)8-6(2)5-9;1-3-6(9)7-5(2)4-8;4*1-2-4-6-5-3-1;4*1-2;;/h3-4,6H,1-2H3,(H,8,10);5H,3H2,1-2H3,(H,7,9);4*1-6H;1-2H3;3*2H,1H3;;/q2*-1;;;;;;;;;;
InChIKeyMWZZLJHNQSZTPL-UHFFFAOYSA-N
MW884.78 g/mol
LogP6.78
Rot. Bonds6

About benzene;ethane;methanol;N-(1-oxopropan-2-yl)but-2-enamide;N-(1-oxopropan-2-yl)propanamide;bis(yttrium)

benzene;ethane;methanol;N-(1-oxopropan-2-yl)but-2-enamide;N-(1-oxopropan-2-yl)propanamide;bis(yttrium) (PubChem CID 162131349) has the molecular formula C42H62N2O7Y2-2 and a molecular weight of 884.78 g/mol. Its IUPAC name is benzene;ethane;methanol;N-(1-oxopropan-2-yl)but-2-enamide;N-(1-oxopropan-2-yl)propanamide;bis(yttrium).

Molecular Properties

Compound Namebenzene;ethane;methanol;N-(1-oxopropan-2-yl)but-2-enamide;N-(1-oxopropan-2-yl)propanamide;bis(yttrium)
PubChem CID162131349
Molecular FormulaC42H62N2O7Y2-2
Molecular Weight884.78 g/mol
Exact Mass884.27
IUPAC Namebenzene;ethane;methanol;N-(1-oxopropan-2-yl)but-2-enamide;N-(1-oxopropan-2-yl)propanamide;bis(yttrium)
SMILESCC.CC=CC(=O)NC(C)[C-]=O.CCC(=O)NC(C)[C-]=O.CO.CO.CO.[Y].[Y].c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/C7H10NO2.C6H10NO2.4C6H6.C2H6.3CH4O.2Y/c1-3-4-7(10)8-6(2)5-9;1-3-6(9)7-5(2)4-8;4*1-2-4-6-5-3-1;4*1-2;;/h3-4,6H,1-2H3,(H,8,10);5H,3H2,1-2H3,(H,7,9);4*1-6H;1-2H3;3*2H,1H3;;/q2*-1;;;;;;;;;;
InChIKeyMWZZLJHNQSZTPL-UHFFFAOYSA-N
XLogP6.78
TPSA153.03 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.78
LogP ≤ 56.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzene;ethane;methanol;N-(1-oxopropan-2-yl)but-2-enamide;N-(1-oxopropan-2-yl)propanamide;bis(yttrium) with MolForge

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Related Compounds

(E)-N-[(2R)-butan-2-yl]but-2-enamide
CID 55299648
propane;(E)-N-propan-2-ylbut-2-enamide
CID 177014610
(E)-N-[1-[[(E)-but-2-enoyl]amino]ethyl]but-2-enamide
CID 134844931
N-(2-ethyl-1-phenylbutyl)but-2-enamide
CID 112729313
(E)-N-[(1S)-2-hydroxy-1-phenylethyl]but-2-enamide
CID 102059297
N-[(1R)-1-phenylethyl]but-2-enamide
CID 778457
(E)-N-[(1S)-1-pyridin-2-ylethyl]but-2-enamide
CID 78979286
N-benzhydrylbut-2-enamide
CID 78906490
2-[[(E)-but-2-enoyl]amino]-4-methylpentanoic acid
CID 24699814
(2S)-2-(but-2-enoylamino)-3-phenylpropanoic acid
CID 54470375
2-[[(E)-but-2-enoyl]amino]hexanoic acid
CID 43469928
N-butan-2-ylhexa-2,4-dienamide
CID 76545623

Frequently Asked Questions

What is the IUPAC name of benzene;ethane;methanol;N-(1-oxopropan-2-yl)but-2-enamide;N-(1-oxopropan-2-yl)propanamide;bis(yttrium)?
The IUPAC name of benzene;ethane;methanol;N-(1-oxopropan-2-yl)but-2-enamide;N-(1-oxopropan-2-yl)propanamide;bis(yttrium) (CID 162131349) is benzene;ethane;methanol;N-(1-oxopropan-2-yl)but-2-enamide;N-(1-oxopropan-2-yl)propanamide;bis(yttrium).
What is the SMILES notation for benzene;ethane;methanol;N-(1-oxopropan-2-yl)but-2-enamide;N-(1-oxopropan-2-yl)propanamide;bis(yttrium)?
The canonical SMILES for benzene;ethane;methanol;N-(1-oxopropan-2-yl)but-2-enamide;N-(1-oxopropan-2-yl)propanamide;bis(yttrium) is CC.CC=CC(=O)NC(C)[C-]=O.CCC(=O)NC(C)[C-]=O.CO.CO.CO.[Y].[Y].c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;ethane;methanol;N-(1-oxopropan-2-yl)but-2-enamide;N-(1-oxopropan-2-yl)propanamide;bis(yttrium)?
The InChIKey is MWZZLJHNQSZTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10NO2.C6H10NO2.4C6H6.C2H6.3CH4O.2Y/c1-3-4-7(10)8-6(2)5-9;1-3-6(9)7-5(2)4-8;4*1-2-4-6-5-3-1;4*1-2;;/h3-4,6H,1-2H3,(H,8,10);5H,3H2,1-2H3,(H,7,9);4*1-6H;1-2H3;3*2H,1H3;;/q2*-1;;;;;;;;;;.
What are the key properties of benzene;ethane;methanol;N-(1-oxopropan-2-yl)but-2-enamide;N-(1-oxopropan-2-yl)propanamide;bis(yttrium)?
benzene;ethane;methanol;N-(1-oxopropan-2-yl)but-2-enamide;N-(1-oxopropan-2-yl)propanamide;bis(yttrium) has a molecular weight of 884.78 g/mol, XLogP of 6.78, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;ethane;methanol;N-(1-oxopropan-2-yl)but-2-enamide;N-(1-oxopropan-2-yl)propanamide;bis(yttrium) is sourced from PubChem (CID 162131349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).