[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate

C18H18BrNO5 — CID 46620405

IUPAC[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
SMILESCOc1ccc(C)cc1NC(=O)C(C)OC(=O)/C=C/c1ccc(Br)o1
InChIInChI=1S/C18H18BrNO5/c1-11-4-7-15(23-3)14(10-11)20-18(22)12(2)24-17(21)9-6-13-5-8-16(19)25-13/h4-10,12H,1-3H3,(H,20,22)/b9-6+
InChIKeyWYDTYIZPUOHJPE-RMKNXTFCSA-N
MW408.25 g/mol
LogP3.94
Rot. Bonds6

About [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate

[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate (PubChem CID 46620405) has the molecular formula C18H18BrNO5 and a molecular weight of 408.25 g/mol. Its IUPAC name is [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
PubChem CID46620405
Molecular FormulaC18H18BrNO5
Molecular Weight408.25 g/mol
Exact Mass407.04
IUPAC Name[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
SMILESCOc1ccc(C)cc1NC(=O)C(C)OC(=O)/C=C/c1ccc(Br)o1
InChIInChI=1S/C18H18BrNO5/c1-11-4-7-15(23-3)14(10-11)20-18(22)12(2)24-17(21)9-6-13-5-8-16(19)25-13/h4-10,12H,1-3H3,(H,20,22)/b9-6+
InChIKeyWYDTYIZPUOHJPE-RMKNXTFCSA-N
XLogP3.94
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.25
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate
CID 8954191
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 8636802
[1-(4-ethylanilino)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 42963136
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7868669
(2-methoxy-5-methylphenyl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7604103
methyl 3-(5-bromofuran-2-yl)prop-2-enoate
CID 66591461
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7868734
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 55418016
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 8866726
[1-(4-nitroanilino)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 42973859
(E)-3-(5-bromofuran-2-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide
CID 26582535
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate
CID 46630134

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The IUPAC name of [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate (CID 46620405) is [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate.
What is the SMILES notation for [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The canonical SMILES for [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate is COc1ccc(C)cc1NC(=O)C(C)OC(=O)/C=C/c1ccc(Br)o1.
What is the InChIKey of [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The InChIKey is WYDTYIZPUOHJPE-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H18BrNO5/c1-11-4-7-15(23-3)14(10-11)20-18(22)12(2)24-17(21)9-6-13-5-8-16(19)25-13/h4-10,12H,1-3H3,(H,20,22)/b9-6+.
What are the key properties of [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate has a molecular weight of 408.25 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 46620405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).