(2-bromo-2-phenylethyl) (2E)-2-(diphenylhydrazinylidene)acetate

C22H19BrN2O2 — CID 10740944

IUPAC(2-bromo-2-phenylethyl) (2E)-2-(diphenylhydrazinylidene)acetate
SMILESO=C(/C=N/N(c1ccccc1)c1ccccc1)OCC(Br)c1ccccc1
InChIInChI=1S/C22H19BrN2O2/c23-21(18-10-4-1-5-11-18)17-27-22(26)16-24-25(19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-16,21H,17H2/b24-16+
InChIKeyFZRSTVNUXXEEBU-LFVJCYFKSA-N
MW423.31 g/mol
LogP5.49
Rot. Bonds7

About (2-bromo-2-phenylethyl) (2E)-2-(diphenylhydrazinylidene)acetate

(2-bromo-2-phenylethyl) (2E)-2-(diphenylhydrazinylidene)acetate (PubChem CID 10740944) has the molecular formula C22H19BrN2O2 and a molecular weight of 423.31 g/mol. Its IUPAC name is (2-bromo-2-phenylethyl) (2E)-2-(diphenylhydrazinylidene)acetate.

Molecular Properties

Compound Name(2-bromo-2-phenylethyl) (2E)-2-(diphenylhydrazinylidene)acetate
PubChem CID10740944
Molecular FormulaC22H19BrN2O2
Molecular Weight423.31 g/mol
Exact Mass422.06
IUPAC Name(2-bromo-2-phenylethyl) (2E)-2-(diphenylhydrazinylidene)acetate
SMILESO=C(/C=N/N(c1ccccc1)c1ccccc1)OCC(Br)c1ccccc1
InChIInChI=1S/C22H19BrN2O2/c23-21(18-10-4-1-5-11-18)17-27-22(26)16-24-25(19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-16,21H,17H2/b24-16+
InChIKeyFZRSTVNUXXEEBU-LFVJCYFKSA-N
XLogP5.49
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.31
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-bromo-2-phenylethyl] formate
CID 134934499
N-[(Z)-2,2-diphenylethylideneamino]-N-phenylaniline
CID 6306927
(4S)-4-bromo-4-phenylbutan-2-one
CID 155045363
bis[bromo(phenyl)methyl] but-2-enedioate
CID 54262227
2-bromo-2-phenylethaneperoxoic acid
CID 121326341
5-bromo-5-phenylpentanoic acid
CID 174858341
5-bromo-5-phenylpentan-2-one
CID 70081529
(2-cyano-2-phenylethyl) prop-2-enoate
CID 67546992
[(2S,3R,4S,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-phenylmethoxy-2-phenylselanyloxolan-3-yl] (2E)-2-(diphenylhydrazinylidene)acetate
CID 177391011
N-[(E)-[(9E)-5-bromo-9-methoxyiminononylidene]amino]-N-phenylaniline
CID 10622521
propan-2-yl 2-[(1R)-1-phenylethyl]iminoacetate
CID 101214248
[(2R)-2-methoxy-2-phenylethyl] [(2S)-2-methoxy-2-phenylethyl] carbonate
CID 102443903

Frequently Asked Questions

What is the IUPAC name of (2-bromo-2-phenylethyl) (2E)-2-(diphenylhydrazinylidene)acetate?
The IUPAC name of (2-bromo-2-phenylethyl) (2E)-2-(diphenylhydrazinylidene)acetate (CID 10740944) is (2-bromo-2-phenylethyl) (2E)-2-(diphenylhydrazinylidene)acetate.
What is the SMILES notation for (2-bromo-2-phenylethyl) (2E)-2-(diphenylhydrazinylidene)acetate?
The canonical SMILES for (2-bromo-2-phenylethyl) (2E)-2-(diphenylhydrazinylidene)acetate is O=C(/C=N/N(c1ccccc1)c1ccccc1)OCC(Br)c1ccccc1.
What is the InChIKey of (2-bromo-2-phenylethyl) (2E)-2-(diphenylhydrazinylidene)acetate?
The InChIKey is FZRSTVNUXXEEBU-LFVJCYFKSA-N. The full InChI is InChI=1S/C22H19BrN2O2/c23-21(18-10-4-1-5-11-18)17-27-22(26)16-24-25(19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-16,21H,17H2/b24-16+.
What are the key properties of (2-bromo-2-phenylethyl) (2E)-2-(diphenylhydrazinylidene)acetate?
(2-bromo-2-phenylethyl) (2E)-2-(diphenylhydrazinylidene)acetate has a molecular weight of 423.31 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-2-phenylethyl) (2E)-2-(diphenylhydrazinylidene)acetate is sourced from PubChem (CID 10740944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).