methyl 3-[5-[(E)-3-(2-fluoroanilino)-3-oxoprop-1-enyl]furan-2-yl]propanoate

C17H16FNO4 — CID 9074458

IUPACmethyl 3-[5-[(E)-3-(2-fluoroanilino)-3-oxoprop-1-enyl]furan-2-yl]propanoate
SMILESCOC(=O)CCc1ccc(/C=C/C(=O)Nc2ccccc2F)o1
InChIInChI=1S/C17H16FNO4/c1-22-17(21)11-9-13-7-6-12(23-13)8-10-16(20)19-15-5-3-2-4-14(15)18/h2-8,10H,9,11H2,1H3,(H,19,20)/b10-8+
InChIKeyILXWDNQIRKFTBX-CSKARUKUSA-N
MW317.32 g/mol
LogP3.18
Rot. Bonds6

About methyl 3-[5-[(E)-3-(2-fluoroanilino)-3-oxoprop-1-enyl]furan-2-yl]propanoate

methyl 3-[5-[(E)-3-(2-fluoroanilino)-3-oxoprop-1-enyl]furan-2-yl]propanoate (PubChem CID 9074458) has the molecular formula C17H16FNO4 and a molecular weight of 317.32 g/mol. Its IUPAC name is methyl 3-[5-[(E)-3-(2-fluoroanilino)-3-oxoprop-1-enyl]furan-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-[(E)-3-(2-fluoroanilino)-3-oxoprop-1-enyl]furan-2-yl]propanoate
PubChem CID9074458
Molecular FormulaC17H16FNO4
Molecular Weight317.32 g/mol
Exact Mass317.11
IUPAC Namemethyl 3-[5-[(E)-3-(2-fluoroanilino)-3-oxoprop-1-enyl]furan-2-yl]propanoate
SMILESCOC(=O)CCc1ccc(/C=C/C(=O)Nc2ccccc2F)o1
InChIInChI=1S/C17H16FNO4/c1-22-17(21)11-9-13-7-6-12(23-13)8-10-16(20)19-15-5-3-2-4-14(15)18/h2-8,10H,9,11H2,1H3,(H,19,20)/b10-8+
InChIKeyILXWDNQIRKFTBX-CSKARUKUSA-N
XLogP3.18
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[5-[(E)-3-(2-fluoroanilino)-3-oxoprop-1-enyl]furan-2-yl]propanoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 3-[5-[(E)-3-(3-nitroanilino)-3-oxoprop-1-enyl]furan-2-yl]propanoate
CID 9070855
(E)-N-(2-chlorophenyl)-3-(5-ethylfuran-2-yl)prop-2-enamide
CID 7710923
3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(2-fluorophenyl)prop-2-enamide
CID 3913972
(E)-3-(5-methylfuran-2-yl)-N-[2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]phenyl]prop-2-enamide
CID 1291262
(E)-N-(2-fluorophenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 45051358
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(2-fluorophenyl)carbamothioyl]prop-2-enamide
CID 22776381
N-(2-fluorophenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 882978
(Z)-N'-(2-fluorophenyl)but-2-enediamide
CID 141192476
(E)-3-[5-(benzenesulfonamidomethyl)furan-2-yl]-N-(2,6-difluorophenyl)prop-2-enamide
CID 126198755
(E)-3-(5-methylfuran-2-yl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 897086
2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-6-fluorobenzoic acid
CID 43442729
methyl 3-(5-ethylfuran-2-yl)prop-2-enoate
CID 54231207

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[(E)-3-(2-fluoroanilino)-3-oxoprop-1-enyl]furan-2-yl]propanoate?
The IUPAC name of methyl 3-[5-[(E)-3-(2-fluoroanilino)-3-oxoprop-1-enyl]furan-2-yl]propanoate (CID 9074458) is methyl 3-[5-[(E)-3-(2-fluoroanilino)-3-oxoprop-1-enyl]furan-2-yl]propanoate.
What is the SMILES notation for methyl 3-[5-[(E)-3-(2-fluoroanilino)-3-oxoprop-1-enyl]furan-2-yl]propanoate?
The canonical SMILES for methyl 3-[5-[(E)-3-(2-fluoroanilino)-3-oxoprop-1-enyl]furan-2-yl]propanoate is COC(=O)CCc1ccc(/C=C/C(=O)Nc2ccccc2F)o1.
What is the InChIKey of methyl 3-[5-[(E)-3-(2-fluoroanilino)-3-oxoprop-1-enyl]furan-2-yl]propanoate?
The InChIKey is ILXWDNQIRKFTBX-CSKARUKUSA-N. The full InChI is InChI=1S/C17H16FNO4/c1-22-17(21)11-9-13-7-6-12(23-13)8-10-16(20)19-15-5-3-2-4-14(15)18/h2-8,10H,9,11H2,1H3,(H,19,20)/b10-8+.
What are the key properties of methyl 3-[5-[(E)-3-(2-fluoroanilino)-3-oxoprop-1-enyl]furan-2-yl]propanoate?
methyl 3-[5-[(E)-3-(2-fluoroanilino)-3-oxoprop-1-enyl]furan-2-yl]propanoate has a molecular weight of 317.32 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[(E)-3-(2-fluoroanilino)-3-oxoprop-1-enyl]furan-2-yl]propanoate is sourced from PubChem (CID 9074458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).