(2Z)-2-[2-[[(E)-2-[3-(2,2-dibromoethenyl)phenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide

C21H21Br2N3O3 — CID 140557349

IUPAC(2Z)-2-[2-[[(E)-2-[3-(2,2-dibromoethenyl)phenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
SMILESCNC(=O)/C(=N\OC)c1ccccc1CO/N=C/Cc1cccc(C=C(Br)Br)c1
InChIInChI=1S/C21H21Br2N3O3/c1-24-21(27)20(26-28-2)18-9-4-3-8-17(18)14-29-25-11-10-15-6-5-7-16(12-15)13-19(22)23/h3-9,11-13H,10,14H2,1-2H3,(H,24,27)/b25-11+,26-20-
InChIKeySMSYIMUHVWPFOJ-NDKRMRFOSA-N
MW523.23 g/mol
LogP4.62
Rot. Bonds9

About (2Z)-2-[2-[[(E)-2-[3-(2,2-dibromoethenyl)phenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide

(2Z)-2-[2-[[(E)-2-[3-(2,2-dibromoethenyl)phenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide (PubChem CID 140557349) has the molecular formula C21H21Br2N3O3 and a molecular weight of 523.23 g/mol. Its IUPAC name is (2Z)-2-[2-[[(E)-2-[3-(2,2-dibromoethenyl)phenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide.

Molecular Properties

Compound Name(2Z)-2-[2-[[(E)-2-[3-(2,2-dibromoethenyl)phenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
PubChem CID140557349
Molecular FormulaC21H21Br2N3O3
Molecular Weight523.23 g/mol
Exact Mass520.99
IUPAC Name(2Z)-2-[2-[[(E)-2-[3-(2,2-dibromoethenyl)phenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
SMILESCNC(=O)/C(=N\OC)c1ccccc1CO/N=C/Cc1cccc(C=C(Br)Br)c1
InChIInChI=1S/C21H21Br2N3O3/c1-24-21(27)20(26-28-2)18-9-4-3-8-17(18)14-29-25-11-10-15-6-5-7-16(12-15)13-19(22)23/h3-9,11-13H,10,14H2,1-2H3,(H,24,27)/b25-11+,26-20-
InChIKeySMSYIMUHVWPFOJ-NDKRMRFOSA-N
XLogP4.62
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.23
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[2-[[4-(2,2-dibromoethenyl)-2-methylphenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 87558866
2-[2-[[2-bromo-4-(2,2-dibromoethenyl)phenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 90720124
(2E)-2-[2-[[1-[3-(2-chloro-2-fluoroethenyl)phenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 87569029
(2Z)-2-(2-ethylphenyl)-2-methoxyimino-N-methylacetamide
CID 22886048
2-methoxyimino-2-[2-[[(3-methoxyimino-4-phenylbutan-2-ylidene)amino]oxymethyl]phenyl]-N-methylacetamide
CID 72611267
2-[2-[[2-bromo-4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 90720391
2-[2-[[1-[3-(2-chloro-2-fluoroethenyl)phenyl]ethenylamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 91259662
methyl (2E)-2-[2-[[(Z)-benzylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 90800488
methyl 2-[2-[(benzylideneamino)oxymethyl]phenyl]-2-methoxyiminoacetate
CID 72606228
(2E)-2-[2-[[(E)-1-(3-chlorophenyl)ethylideneamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 156812660
2-[2-[[[1-[3-(1-fluoro-2-phenylethenoxy)phenyl]-2-iodoethylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 173138833
(2E)-2-methoxyimino-N-methyl-2-[2-[[(E)-1-(4-methylphenyl)ethylideneamino]oxymethyl]phenyl]acetamide
CID 157024287

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[2-[[(E)-2-[3-(2,2-dibromoethenyl)phenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide?
The IUPAC name of (2Z)-2-[2-[[(E)-2-[3-(2,2-dibromoethenyl)phenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide (CID 140557349) is (2Z)-2-[2-[[(E)-2-[3-(2,2-dibromoethenyl)phenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide.
What is the SMILES notation for (2Z)-2-[2-[[(E)-2-[3-(2,2-dibromoethenyl)phenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide?
The canonical SMILES for (2Z)-2-[2-[[(E)-2-[3-(2,2-dibromoethenyl)phenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide is CNC(=O)/C(=N\OC)c1ccccc1CO/N=C/Cc1cccc(C=C(Br)Br)c1.
What is the InChIKey of (2Z)-2-[2-[[(E)-2-[3-(2,2-dibromoethenyl)phenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide?
The InChIKey is SMSYIMUHVWPFOJ-NDKRMRFOSA-N. The full InChI is InChI=1S/C21H21Br2N3O3/c1-24-21(27)20(26-28-2)18-9-4-3-8-17(18)14-29-25-11-10-15-6-5-7-16(12-15)13-19(22)23/h3-9,11-13H,10,14H2,1-2H3,(H,24,27)/b25-11+,26-20-.
What are the key properties of (2Z)-2-[2-[[(E)-2-[3-(2,2-dibromoethenyl)phenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide?
(2Z)-2-[2-[[(E)-2-[3-(2,2-dibromoethenyl)phenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide has a molecular weight of 523.23 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[2-[[(E)-2-[3-(2,2-dibromoethenyl)phenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide is sourced from PubChem (CID 140557349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).