methyl 2-[[2-[(Z)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]benzoate

C17H14BrNO6 — CID 2385445

IUPACmethyl 2-[[2-[(Z)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)COC(=O)/C=C\c1ccc(Br)o1
InChIInChI=1S/C17H14BrNO6/c1-23-17(22)12-4-2-3-5-13(12)19-15(20)10-24-16(21)9-7-11-6-8-14(18)25-11/h2-9H,10H2,1H3,(H,19,20)/b9-7-
InChIKeyRHNDAIUSKLAMDA-CLFYSBASSA-N
MW408.20 g/mol
LogP3.02
Rot. Bonds6

About methyl 2-[[2-[(Z)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]benzoate

methyl 2-[[2-[(Z)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]benzoate (PubChem CID 2385445) has the molecular formula C17H14BrNO6 and a molecular weight of 408.20 g/mol. Its IUPAC name is methyl 2-[[2-[(Z)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(Z)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]benzoate
PubChem CID2385445
Molecular FormulaC17H14BrNO6
Molecular Weight408.20 g/mol
Exact Mass407.00
IUPAC Namemethyl 2-[[2-[(Z)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)COC(=O)/C=C\c1ccc(Br)o1
InChIInChI=1S/C17H14BrNO6/c1-23-17(22)12-4-2-3-5-13(12)19-15(20)10-24-16(21)9-7-11-6-8-14(18)25-11/h2-9H,10H2,1H3,(H,19,20)/b9-7-
InChIKeyRHNDAIUSKLAMDA-CLFYSBASSA-N
XLogP3.02
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.20
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[[2-[(Z)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]benzoate with MolForge

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Related Compounds

[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 4802637
methyl 4-[[2-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 2385422
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 3335877
methyl 3-(5-bromofuran-2-yl)prop-2-enoate
CID 66591461
methyl 2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate
CID 71823195
methyl 2-[[2-[3-(2-ethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate
CID 71953273
[2-(benzhydrylamino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 3620266
[2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 2348270
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 5031044
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7868672
[2-(2-acetylanilino)-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 7881985
[2-(butylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 2517847

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(Z)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[(Z)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]benzoate (CID 2385445) is methyl 2-[[2-[(Z)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[(Z)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[(Z)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)COC(=O)/C=C\c1ccc(Br)o1.
What is the InChIKey of methyl 2-[[2-[(Z)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]benzoate?
The InChIKey is RHNDAIUSKLAMDA-CLFYSBASSA-N. The full InChI is InChI=1S/C17H14BrNO6/c1-23-17(22)12-4-2-3-5-13(12)19-15(20)10-24-16(21)9-7-11-6-8-14(18)25-11/h2-9H,10H2,1H3,(H,19,20)/b9-7-.
What are the key properties of methyl 2-[[2-[(Z)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]benzoate?
methyl 2-[[2-[(Z)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]benzoate has a molecular weight of 408.20 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(Z)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]benzoate is sourced from PubChem (CID 2385445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).