sodium;bromoethane;hydride;methyl N-ethyl-N-[2-[[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]carbamate;methyl N-[2-[[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]carbamate

C42H50BrF2N6NaO8 — CID 172957427

IUPACsodium;bromoethane;hydride;methyl N-ethyl-N-[2-[[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]carbamate;methyl N-[2-[[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]carbamate
SMILESCCBr.CCN(C(=O)OC)c1ccccc1CO/N=C(C)/C(=N/OC)c1ccc(F)cc1.CO/N=C(C(/C)=N/OCc1ccccc1NC(=O)OC)\c1ccc(F)cc1.[H-].[Na+]
InChIInChI=1S/C21H24FN3O4.C19H20FN3O4.C2H5Br.Na.H/c1-5-25(21(26)27-3)19-9-7-6-8-17(19)14-29-23-15(2)20(24-28-4)16-10-12-18(22)13-11-16;1-13(18(23-26-3)14-8-10-16(20)11-9-14)22-27-12-15-6-4-5-7-17(15)21-19(24)25-2;1-2-3;;/h6-13H,5,14H2,1-4H3;4-11H,12H2,1-3H3,(H,21,24);2H2,1H3;;/q;;;+1;-1/b23-15+,24-20-;22-13+,23-18-;;;
InChIKeyFQEOMNOFYREEKH-HGFATVJBSA-N
MW907.79 g/mol
LogP6.83
Rot. Bonds15

About sodium;bromoethane;hydride;methyl N-ethyl-N-[2-[[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]carbamate;methyl N-[2-[[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]carbamate

sodium;bromoethane;hydride;methyl N-ethyl-N-[2-[[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]carbamate;methyl N-[2-[[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]carbamate (PubChem CID 172957427) has the molecular formula C42H50BrF2N6NaO8 and a molecular weight of 907.79 g/mol. Its IUPAC name is sodium;bromoethane;hydride;methyl N-ethyl-N-[2-[[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]carbamate;methyl N-[2-[[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]carbamate.

Molecular Properties

Compound Namesodium;bromoethane;hydride;methyl N-ethyl-N-[2-[[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]carbamate;methyl N-[2-[[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]carbamate
PubChem CID172957427
Molecular FormulaC42H50BrF2N6NaO8
Molecular Weight907.79 g/mol
Exact Mass906.27
IUPAC Namesodium;bromoethane;hydride;methyl N-ethyl-N-[2-[[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]carbamate;methyl N-[2-[[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]carbamate
SMILESCCBr.CCN(C(=O)OC)c1ccccc1CO/N=C(C)/C(=N/OC)c1ccc(F)cc1.CO/N=C(C(/C)=N/OCc1ccccc1NC(=O)OC)\c1ccc(F)cc1.[H-].[Na+]
InChIInChI=1S/C21H24FN3O4.C19H20FN3O4.C2H5Br.Na.H/c1-5-25(21(26)27-3)19-9-7-6-8-17(19)14-29-23-15(2)20(24-28-4)16-10-12-18(22)13-11-16;1-13(18(23-26-3)14-8-10-16(20)11-9-14)22-27-12-15-6-4-5-7-17(15)21-19(24)25-2;1-2-3;;/h6-13H,5,14H2,1-4H3;4-11H,12H2,1-3H3,(H,21,24);2H2,1H3;;/q;;;+1;-1/b23-15+,24-20-;22-13+,23-18-;;;
InChIKeyFQEOMNOFYREEKH-HGFATVJBSA-N
XLogP6.83
TPSA154.23 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500907.79
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze sodium;bromoethane;hydride;methyl N-ethyl-N-[2-[[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]carbamate;methyl N-[2-[[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]carbamate with MolForge

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Related Compounds

methyl N-[2-[[[1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]carbamate
CID 72640020
methyl N-ethyl-N-[2-[(3-oxobutan-2-ylideneamino)oxymethyl]phenyl]carbamate
CID 72640017
methyl N-[2-[[(E)-1-(4-bromophenyl)ethylideneamino]oxymethyl]phenyl]-N-ethylcarbamate
CID 20667514
methyl N-[2-[[(E)-[(3E)-3-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]-N-(methoxymethyl)carbamate
CID 57427966
methyl N-[2-[[(E)-1-(4-methylphenyl)ethylideneamino]oxymethyl]phenyl]carbamate
CID 20667537
methyl (2Z)-2-[2-[[(E)-[(1Z)-1-(4-fluorophenyl)-1-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 172947889
methyl N-[2-[(2-chlorophenoxy)methyl]phenyl]-N-ethylcarbamate
CID 20667562
2-[2-[[[(1Z)-1-(4-fluorophenyl)-1-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 59041141
methyl N-[2-[[1-(4-bromophenyl)ethylideneamino]oxymethyl]phenyl]-N-methoxycarbonylcarbamate
CID 54110696
methyl 2-[2-[[[1-(4-diethoxyphosphorylphenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 72611070
N-[4-[(E)-N-methoxy-C-[(E)-N-[[2-[(E)-N-methoxy-C-(methylcarbamoyl)carbonimidoyl]phenyl]methoxy]-C-methylcarbonimidoyl]carbonimidoyl]phenyl]-N,2,2-trimethylpropanamide
CID 59033390
methyl N-[2-[[(E)-1-(3-bromophenyl)ethylideneamino]oxymethyl]phenyl]-N-prop-2-ynylcarbamate
CID 20667507

Frequently Asked Questions

What is the IUPAC name of sodium;bromoethane;hydride;methyl N-ethyl-N-[2-[[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]carbamate;methyl N-[2-[[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]carbamate?
The IUPAC name of sodium;bromoethane;hydride;methyl N-ethyl-N-[2-[[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]carbamate;methyl N-[2-[[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]carbamate (CID 172957427) is sodium;bromoethane;hydride;methyl N-ethyl-N-[2-[[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]carbamate;methyl N-[2-[[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]carbamate.
What is the SMILES notation for sodium;bromoethane;hydride;methyl N-ethyl-N-[2-[[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]carbamate;methyl N-[2-[[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]carbamate?
The canonical SMILES for sodium;bromoethane;hydride;methyl N-ethyl-N-[2-[[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]carbamate;methyl N-[2-[[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]carbamate is CCBr.CCN(C(=O)OC)c1ccccc1CO/N=C(C)/C(=N/OC)c1ccc(F)cc1.CO/N=C(C(/C)=N/OCc1ccccc1NC(=O)OC)\c1ccc(F)cc1.[H-].[Na+].
What is the InChIKey of sodium;bromoethane;hydride;methyl N-ethyl-N-[2-[[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]carbamate;methyl N-[2-[[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]carbamate?
The InChIKey is FQEOMNOFYREEKH-HGFATVJBSA-N. The full InChI is InChI=1S/C21H24FN3O4.C19H20FN3O4.C2H5Br.Na.H/c1-5-25(21(26)27-3)19-9-7-6-8-17(19)14-29-23-15(2)20(24-28-4)16-10-12-18(22)13-11-16;1-13(18(23-26-3)14-8-10-16(20)11-9-14)22-27-12-15-6-4-5-7-17(15)21-19(24)25-2;1-2-3;;/h6-13H,5,14H2,1-4H3;4-11H,12H2,1-3H3,(H,21,24);2H2,1H3;;/q;;;+1;-1/b23-15+,24-20-;22-13+,23-18-;;;.
What are the key properties of sodium;bromoethane;hydride;methyl N-ethyl-N-[2-[[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]carbamate;methyl N-[2-[[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]carbamate?
sodium;bromoethane;hydride;methyl N-ethyl-N-[2-[[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]carbamate;methyl N-[2-[[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]carbamate has a molecular weight of 907.79 g/mol, XLogP of 6.83, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;bromoethane;hydride;methyl N-ethyl-N-[2-[[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]carbamate;methyl N-[2-[[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]carbamate is sourced from PubChem (CID 172957427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).