methyl 4-[(E)-3-[[2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-3-oxoprop-1-enyl]benzoate

C18H18N2O5 — CID 34240809

IUPACmethyl 4-[(E)-3-[[2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)NCC(=O)NCc2ccco2)cc1
InChIInChI=1S/C18H18N2O5/c1-24-18(23)14-7-4-13(5-8-14)6-9-16(21)20-12-17(22)19-11-15-3-2-10-25-15/h2-10H,11-12H2,1H3,(H,19,22)(H,20,21)/b9-6+
InChIKeyZHWJQDRQTOTZBU-RMKNXTFCSA-N
MW342.35 g/mol
LogP1.51
Rot. Bonds7

About methyl 4-[(E)-3-[[2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-3-oxoprop-1-enyl]benzoate

methyl 4-[(E)-3-[[2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-3-oxoprop-1-enyl]benzoate (PubChem CID 34240809) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is methyl 4-[(E)-3-[[2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-[[2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-3-oxoprop-1-enyl]benzoate
PubChem CID34240809
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Namemethyl 4-[(E)-3-[[2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)NCC(=O)NCc2ccco2)cc1
InChIInChI=1S/C18H18N2O5/c1-24-18(23)14-7-4-13(5-8-14)6-9-16(21)20-12-17(22)19-11-15-3-2-10-25-15/h2-10H,11-12H2,1H3,(H,19,22)(H,20,21)/b9-6+
InChIKeyZHWJQDRQTOTZBU-RMKNXTFCSA-N
XLogP1.51
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[(E)-3-[[2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-3-oxoprop-1-enyl]benzoate with MolForge

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Related Compounds

(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]prop-2-enamide
CID 33319684
(E)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-3-thiophen-2-ylprop-2-enamide
CID 9080643
(E)-N-(furan-2-ylmethyl)-3-[4-(2-methylpropyl)phenyl]prop-2-enamide
CID 6379903
4-O-[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 9116888
(E)-3-(3-fluoro-4-methoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 9034480
methyl 4-[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]benzoate
CID 6264432
4-ethyl-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]benzamide
CID 17395333
(E)-3-(5-bromo-2-fluorophenyl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]prop-2-enamide
CID 9080417
(E)-N-(furan-2-ylmethyl)-3-[4-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 16652530
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 4-formylbenzoate
CID 2504373
N-(furan-2-ylmethyl)-2-(2-methoxyethylamino)acetamide
CID 3229603
methyl 4-[(E)-3-[[4-(dimethylcarbamoyl)phenyl]methylamino]-3-oxoprop-1-enyl]benzoate
CID 134052075

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-[[2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-[[2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-3-oxoprop-1-enyl]benzoate (CID 34240809) is methyl 4-[(E)-3-[[2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-[[2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-[[2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C(=O)NCC(=O)NCc2ccco2)cc1.
What is the InChIKey of methyl 4-[(E)-3-[[2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-3-oxoprop-1-enyl]benzoate?
The InChIKey is ZHWJQDRQTOTZBU-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-24-18(23)14-7-4-13(5-8-14)6-9-16(21)20-12-17(22)19-11-15-3-2-10-25-15/h2-10H,11-12H2,1H3,(H,19,22)(H,20,21)/b9-6+.
What are the key properties of methyl 4-[(E)-3-[[2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-3-oxoprop-1-enyl]benzoate?
methyl 4-[(E)-3-[[2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-3-oxoprop-1-enyl]benzoate has a molecular weight of 342.35 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-[[2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 34240809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).