ethyl 2-[(E)-[(E)-4-(4-bromophenyl)but-3-en-2-ylidene]amino]oxyacetate

C14H16BrNO3 — CID 155811483

IUPACethyl 2-[(E)-[(E)-4-(4-bromophenyl)but-3-en-2-ylidene]amino]oxyacetate
SMILESCCOC(=O)CO/N=C(C)/C=C/c1ccc(Br)cc1
InChIInChI=1S/C14H16BrNO3/c1-3-18-14(17)10-19-16-11(2)4-5-12-6-8-13(15)9-7-12/h4-9H,3,10H2,1-2H3/b5-4+,16-11+
InChIKeyPRRISTILGPSIFJ-MROGMESDSA-N
MW326.19 g/mol
LogP3.42
Rot. Bonds6

About ethyl 2-[(E)-[(E)-4-(4-bromophenyl)but-3-en-2-ylidene]amino]oxyacetate

ethyl 2-[(E)-[(E)-4-(4-bromophenyl)but-3-en-2-ylidene]amino]oxyacetate (PubChem CID 155811483) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is ethyl 2-[(E)-[(E)-4-(4-bromophenyl)but-3-en-2-ylidene]amino]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[(E)-[(E)-4-(4-bromophenyl)but-3-en-2-ylidene]amino]oxyacetate
PubChem CID155811483
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Nameethyl 2-[(E)-[(E)-4-(4-bromophenyl)but-3-en-2-ylidene]amino]oxyacetate
SMILESCCOC(=O)CO/N=C(C)/C=C/c1ccc(Br)cc1
InChIInChI=1S/C14H16BrNO3/c1-3-18-14(17)10-19-16-11(2)4-5-12-6-8-13(15)9-7-12/h4-9H,3,10H2,1-2H3/b5-4+,16-11+
InChIKeyPRRISTILGPSIFJ-MROGMESDSA-N
XLogP3.42
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

ethyl 5-(4-bromophenyl)-3-oxopent-4-enoate
CID 54174182
ethyl (E)-3-[4-(4-bromophenyl)phenyl]prop-2-enoate
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2-[(E)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxyacetohydrazide
CID 46191883
ethyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]-propan-2-ylamino]acetate
CID 61022441
ethyl 2-[(4-bromophenyl)methylideneamino]acetate
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methyl 2-[(E)-(4-bromophenyl)methylideneamino]oxyacetate
CID 23004808
ethyl 3-(7-bromobiphenylen-2-yl)prop-2-enoate
CID 54346207
1,5-bis(4-bromophenyl)penta-1,4-dien-3-one
CID 5127600
ethyl 2-[(E)-dimethylaminomethylideneamino]oxyacetate
CID 91695688
methyl 3-(4-bromophenyl)prop-2-enoate
CID 816773
ethyl 2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]acetate
CID 11727535
ethyl (2Z)-2-[(4-bromophenyl)methylidene]-3-oxobutanoate
CID 5388614

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-[(E)-4-(4-bromophenyl)but-3-en-2-ylidene]amino]oxyacetate?
The IUPAC name of ethyl 2-[(E)-[(E)-4-(4-bromophenyl)but-3-en-2-ylidene]amino]oxyacetate (CID 155811483) is ethyl 2-[(E)-[(E)-4-(4-bromophenyl)but-3-en-2-ylidene]amino]oxyacetate.
What is the SMILES notation for ethyl 2-[(E)-[(E)-4-(4-bromophenyl)but-3-en-2-ylidene]amino]oxyacetate?
The canonical SMILES for ethyl 2-[(E)-[(E)-4-(4-bromophenyl)but-3-en-2-ylidene]amino]oxyacetate is CCOC(=O)CO/N=C(C)/C=C/c1ccc(Br)cc1.
What is the InChIKey of ethyl 2-[(E)-[(E)-4-(4-bromophenyl)but-3-en-2-ylidene]amino]oxyacetate?
The InChIKey is PRRISTILGPSIFJ-MROGMESDSA-N. The full InChI is InChI=1S/C14H16BrNO3/c1-3-18-14(17)10-19-16-11(2)4-5-12-6-8-13(15)9-7-12/h4-9H,3,10H2,1-2H3/b5-4+,16-11+.
What are the key properties of ethyl 2-[(E)-[(E)-4-(4-bromophenyl)but-3-en-2-ylidene]amino]oxyacetate?
ethyl 2-[(E)-[(E)-4-(4-bromophenyl)but-3-en-2-ylidene]amino]oxyacetate has a molecular weight of 326.19 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-[(E)-4-(4-bromophenyl)but-3-en-2-ylidene]amino]oxyacetate is sourced from PubChem (CID 155811483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).