methyl 5-[[3-[(Z)-3-amino-3-oxoprop-1-enyl]phenoxy]methyl]furan-2-carboxylate

C16H15NO5 — CID 170877453

IUPACmethyl 5-[[3-[(Z)-3-amino-3-oxoprop-1-enyl]phenoxy]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(COc2cccc(/C=C\C(N)=O)c2)o1
InChIInChI=1S/C16H15NO5/c1-20-16(19)14-7-6-13(22-14)10-21-12-4-2-3-11(9-12)5-8-15(17)18/h2-9H,10H2,1H3,(H2,17,18)/b8-5-
InChIKeyBFHZTXJKHZFQSA-YVMONPNESA-N
MW301.30 g/mol
LogP2.14
Rot. Bonds6

About methyl 5-[[3-[(Z)-3-amino-3-oxoprop-1-enyl]phenoxy]methyl]furan-2-carboxylate

methyl 5-[[3-[(Z)-3-amino-3-oxoprop-1-enyl]phenoxy]methyl]furan-2-carboxylate (PubChem CID 170877453) has the molecular formula C16H15NO5 and a molecular weight of 301.30 g/mol. Its IUPAC name is methyl 5-[[3-[(Z)-3-amino-3-oxoprop-1-enyl]phenoxy]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[3-[(Z)-3-amino-3-oxoprop-1-enyl]phenoxy]methyl]furan-2-carboxylate
PubChem CID170877453
Molecular FormulaC16H15NO5
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Namemethyl 5-[[3-[(Z)-3-amino-3-oxoprop-1-enyl]phenoxy]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(COc2cccc(/C=C\C(N)=O)c2)o1
InChIInChI=1S/C16H15NO5/c1-20-16(19)14-7-6-13(22-14)10-21-12-4-2-3-11(9-12)5-8-15(17)18/h2-9H,10H2,1H3,(H2,17,18)/b8-5-
InChIKeyBFHZTXJKHZFQSA-YVMONPNESA-N
XLogP2.14
TPSA91.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5-[[3-[(Z)-3-amino-3-oxoprop-1-enyl]phenoxy]methyl]furan-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[3-[(Z)-3-amino-3-oxoprop-1-enyl]phenoxy]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[3-[(Z)-3-amino-3-oxoprop-1-enyl]phenoxy]methyl]furan-2-carboxylate (CID 170877453) is methyl 5-[[3-[(Z)-3-amino-3-oxoprop-1-enyl]phenoxy]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[3-[(Z)-3-amino-3-oxoprop-1-enyl]phenoxy]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[3-[(Z)-3-amino-3-oxoprop-1-enyl]phenoxy]methyl]furan-2-carboxylate is COC(=O)c1ccc(COc2cccc(/C=C\C(N)=O)c2)o1.
What is the InChIKey of methyl 5-[[3-[(Z)-3-amino-3-oxoprop-1-enyl]phenoxy]methyl]furan-2-carboxylate?
The InChIKey is BFHZTXJKHZFQSA-YVMONPNESA-N. The full InChI is InChI=1S/C16H15NO5/c1-20-16(19)14-7-6-13(22-14)10-21-12-4-2-3-11(9-12)5-8-15(17)18/h2-9H,10H2,1H3,(H2,17,18)/b8-5-.
What are the key properties of methyl 5-[[3-[(Z)-3-amino-3-oxoprop-1-enyl]phenoxy]methyl]furan-2-carboxylate?
methyl 5-[[3-[(Z)-3-amino-3-oxoprop-1-enyl]phenoxy]methyl]furan-2-carboxylate has a molecular weight of 301.30 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[3-[(Z)-3-amino-3-oxoprop-1-enyl]phenoxy]methyl]furan-2-carboxylate is sourced from PubChem (CID 170877453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).