ethanol;ethyl 3-oxobutanoate;molybdenum;5-(N-phenylanilino)quinolin-8-ol;hydrate

C47H88Mo2N2O15 — CID 158576206

IUPACethanol;ethyl 3-oxobutanoate;molybdenum;5-(N-phenylanilino)quinolin-8-ol;hydrate
SMILESCCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCOC(=O)CC(C)=O.O.Oc1ccc(N(c2ccccc2)c2ccccc2)c2cccnc12.[Mo].[Mo]
InChIInChI=1S/C21H16N2O.C6H10O3.10C2H6O.2Mo.H2O/c24-20-14-13-19(18-12-7-15-22-21(18)20)23(16-8-3-1-4-9-16)17-10-5-2-6-11-17;1-3-9-6(8)4-5(2)7;10*1-2-3;;;/h1-15,24H;3-4H2,1-2H3;10*3H,2H2,1H3;;;1H2
InChIKeyZHJHABZFSNABLL-UHFFFAOYSA-N
MW1113.10 g/mol
LogP5.10
Rot. Bonds6

About ethanol;ethyl 3-oxobutanoate;molybdenum;5-(N-phenylanilino)quinolin-8-ol;hydrate

ethanol;ethyl 3-oxobutanoate;molybdenum;5-(N-phenylanilino)quinolin-8-ol;hydrate (PubChem CID 158576206) has the molecular formula C47H88Mo2N2O15 and a molecular weight of 1113.10 g/mol. Its IUPAC name is ethanol;ethyl 3-oxobutanoate;molybdenum;5-(N-phenylanilino)quinolin-8-ol;hydrate.

Molecular Properties

Compound Nameethanol;ethyl 3-oxobutanoate;molybdenum;5-(N-phenylanilino)quinolin-8-ol;hydrate
PubChem CID158576206
Molecular FormulaC47H88Mo2N2O15
Molecular Weight1113.10 g/mol
Exact Mass1116.43
IUPAC Nameethanol;ethyl 3-oxobutanoate;molybdenum;5-(N-phenylanilino)quinolin-8-ol;hydrate
SMILESCCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCOC(=O)CC(C)=O.O.Oc1ccc(N(c2ccccc2)c2ccccc2)c2cccnc12.[Mo].[Mo]
InChIInChI=1S/C21H16N2O.C6H10O3.10C2H6O.2Mo.H2O/c24-20-14-13-19(18-12-7-15-22-21(18)20)23(16-8-3-1-4-9-16)17-10-5-2-6-11-17;1-3-9-6(8)4-5(2)7;10*1-2-3;;;/h1-15,24H;3-4H2,1-2H3;10*3H,2H2,1H3;;;1H2
InChIKeyZHJHABZFSNABLL-UHFFFAOYSA-N
XLogP5.10
TPSA313.53 Ų
H-Bond Donors11
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001113.10
LogP ≤ 55.10
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-oxo-3-(N-pyridin-2-ylanilino)propanoate
CID 135020038
benzene;ethyl 3-oxobutanoate
CID 142838221
benzonitrile;ethyl 3-oxobutanoate
CID 174248493
ethyl 3-oxo-3-(3-phenylthieno[2,3-b]pyridin-2-yl)propanoate
CID 23585316
2-(8-hydroxyquinolin-5-yl)ethyl acetate
CID 90678815
bis(5-phenylquinolin-8-ol);zinc
CID 59818569
8-(cyclopropylmethoxy)-N,N-diphenylquinolin-5-amine
CID 139805262
ethyl 3-oxobutanoate;1H-pyrimidine-2-thione
CID 174831862
2-[(8-hydroxyquinolin-5-yl)methoxy]ethyl propanoate
CID 142164952
3-ethoxy-1,1-diphenylurea
CID 162373128
chromium(2+);ethyl 3-oxobutanoate
CID 19859999
bis(ethyl 3-oxobutanoate);methane
CID 161351489

Frequently Asked Questions

What is the IUPAC name of ethanol;ethyl 3-oxobutanoate;molybdenum;5-(N-phenylanilino)quinolin-8-ol;hydrate?
The IUPAC name of ethanol;ethyl 3-oxobutanoate;molybdenum;5-(N-phenylanilino)quinolin-8-ol;hydrate (CID 158576206) is ethanol;ethyl 3-oxobutanoate;molybdenum;5-(N-phenylanilino)quinolin-8-ol;hydrate.
What is the SMILES notation for ethanol;ethyl 3-oxobutanoate;molybdenum;5-(N-phenylanilino)quinolin-8-ol;hydrate?
The canonical SMILES for ethanol;ethyl 3-oxobutanoate;molybdenum;5-(N-phenylanilino)quinolin-8-ol;hydrate is CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCOC(=O)CC(C)=O.O.Oc1ccc(N(c2ccccc2)c2ccccc2)c2cccnc12.[Mo].[Mo].
What is the InChIKey of ethanol;ethyl 3-oxobutanoate;molybdenum;5-(N-phenylanilino)quinolin-8-ol;hydrate?
The InChIKey is ZHJHABZFSNABLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O.C6H10O3.10C2H6O.2Mo.H2O/c24-20-14-13-19(18-12-7-15-22-21(18)20)23(16-8-3-1-4-9-16)17-10-5-2-6-11-17;1-3-9-6(8)4-5(2)7;10*1-2-3;;;/h1-15,24H;3-4H2,1-2H3;10*3H,2H2,1H3;;;1H2.
What are the key properties of ethanol;ethyl 3-oxobutanoate;molybdenum;5-(N-phenylanilino)quinolin-8-ol;hydrate?
ethanol;ethyl 3-oxobutanoate;molybdenum;5-(N-phenylanilino)quinolin-8-ol;hydrate has a molecular weight of 1113.10 g/mol, XLogP of 5.10, 6 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;ethyl 3-oxobutanoate;molybdenum;5-(N-phenylanilino)quinolin-8-ol;hydrate is sourced from PubChem (CID 158576206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).