tert-butyl 2-[[4-[(E)-2-(3-aminophenyl)ethenyl]-3,5-dibromophenyl]methoxy]acetate

C21H23Br2NO3 — CID 11648960

IUPACtert-butyl 2-[[4-[(E)-2-(3-aminophenyl)ethenyl]-3,5-dibromophenyl]methoxy]acetate
SMILESCC(C)(C)OC(=O)COCc1cc(Br)c(/C=C/c2cccc(N)c2)c(Br)c1
InChIInChI=1S/C21H23Br2NO3/c1-21(2,3)27-20(25)13-26-12-15-10-18(22)17(19(23)11-15)8-7-14-5-4-6-16(24)9-14/h4-11H,12-13,24H2,1-3H3/b8-7+
InChIKeyQWBNGYDESHKAPH-BQYQJAHWSA-N
MW497.23 g/mol
LogP5.82
Rot. Bonds6

About tert-butyl 2-[[4-[(E)-2-(3-aminophenyl)ethenyl]-3,5-dibromophenyl]methoxy]acetate

tert-butyl 2-[[4-[(E)-2-(3-aminophenyl)ethenyl]-3,5-dibromophenyl]methoxy]acetate (PubChem CID 11648960) has the molecular formula C21H23Br2NO3 and a molecular weight of 497.23 g/mol. Its IUPAC name is tert-butyl 2-[[4-[(E)-2-(3-aminophenyl)ethenyl]-3,5-dibromophenyl]methoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[(E)-2-(3-aminophenyl)ethenyl]-3,5-dibromophenyl]methoxy]acetate
PubChem CID11648960
Molecular FormulaC21H23Br2NO3
Molecular Weight497.23 g/mol
Exact Mass495.00
IUPAC Nametert-butyl 2-[[4-[(E)-2-(3-aminophenyl)ethenyl]-3,5-dibromophenyl]methoxy]acetate
SMILESCC(C)(C)OC(=O)COCc1cc(Br)c(/C=C/c2cccc(N)c2)c(Br)c1
InChIInChI=1S/C21H23Br2NO3/c1-21(2,3)27-20(25)13-26-12-15-10-18(22)17(19(23)11-15)8-7-14-5-4-6-16(24)9-14/h4-11H,12-13,24H2,1-3H3/b8-7+
InChIKeyQWBNGYDESHKAPH-BQYQJAHWSA-N
XLogP5.82
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.23
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[(E)-(3-aminophenyl)methylideneamino]oxyacetate
CID 19968133
tert-butyl N-[5-[2-(3-aminophenyl)ethenyl]-3-pyridinyl]carbamate
CID 76675786
tert-butyl 2-[(3-aminophenyl)methylsulfanyl]acetate
CID 116686834
tert-butyl 3-oxo-4-phenylmethoxybutanoate
CID 12035485
tert-butyl 2-(4-phenylmethoxybutoxy)acetate
CID 176906340
tert-butyl 2-[(3-aminobenzoyl)amino]acetate
CID 20745560
tert-butyl 2-(3-bromo-4-formylphenyl)acetate
CID 159968952
methyl (Z)-3-(3-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 69328577
(E)-3-(3-aminophenyl)-N-[(4-bromophenyl)methyl]prop-2-enamide
CID 115342686
(E)-3-(3-aminophenyl)-2-methylprop-2-enoic acid
CID 15103268
tert-butyl 2-[2-[2-[2-[2-[2-[3,5-bis[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 86607046
tert-butyl 2-[2-(3-aminoanilino)-2-oxoethyl]sulfanylacetate
CID 116686812

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[(E)-2-(3-aminophenyl)ethenyl]-3,5-dibromophenyl]methoxy]acetate?
The IUPAC name of tert-butyl 2-[[4-[(E)-2-(3-aminophenyl)ethenyl]-3,5-dibromophenyl]methoxy]acetate (CID 11648960) is tert-butyl 2-[[4-[(E)-2-(3-aminophenyl)ethenyl]-3,5-dibromophenyl]methoxy]acetate.
What is the SMILES notation for tert-butyl 2-[[4-[(E)-2-(3-aminophenyl)ethenyl]-3,5-dibromophenyl]methoxy]acetate?
The canonical SMILES for tert-butyl 2-[[4-[(E)-2-(3-aminophenyl)ethenyl]-3,5-dibromophenyl]methoxy]acetate is CC(C)(C)OC(=O)COCc1cc(Br)c(/C=C/c2cccc(N)c2)c(Br)c1.
What is the InChIKey of tert-butyl 2-[[4-[(E)-2-(3-aminophenyl)ethenyl]-3,5-dibromophenyl]methoxy]acetate?
The InChIKey is QWBNGYDESHKAPH-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H23Br2NO3/c1-21(2,3)27-20(25)13-26-12-15-10-18(22)17(19(23)11-15)8-7-14-5-4-6-16(24)9-14/h4-11H,12-13,24H2,1-3H3/b8-7+.
What are the key properties of tert-butyl 2-[[4-[(E)-2-(3-aminophenyl)ethenyl]-3,5-dibromophenyl]methoxy]acetate?
tert-butyl 2-[[4-[(E)-2-(3-aminophenyl)ethenyl]-3,5-dibromophenyl]methoxy]acetate has a molecular weight of 497.23 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[(E)-2-(3-aminophenyl)ethenyl]-3,5-dibromophenyl]methoxy]acetate is sourced from PubChem (CID 11648960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).