2-chloro-5-[5-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]furan-2-yl]benzoate

C20H16ClN2O5- — CID 2218040

IUPAC2-chloro-5-[5-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]furan-2-yl]benzoate
SMILESN#C/C(=C\c1ccc(-c2ccc(Cl)c(C(=O)[O-])c2)o1)C(=O)NC[C@H]1CCCO1
InChIInChI=1S/C20H17ClN2O5/c21-17-5-3-12(9-16(17)20(25)26)18-6-4-14(28-18)8-13(10-22)19(24)23-11-15-2-1-7-27-15/h3-6,8-9,15H,1-2,7,11H2,(H,23,24)(H,25,26)/p-1/b13-8+/t15-/m1/s1
InChIKeyUQVFSWMCQXXJRM-XETPBLJFSA-M
MW399.81 g/mol
LogP2.17
Rot. Bonds6

About 2-chloro-5-[5-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]furan-2-yl]benzoate

2-chloro-5-[5-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]furan-2-yl]benzoate (PubChem CID 2218040) has the molecular formula C20H16ClN2O5- and a molecular weight of 399.81 g/mol. Its IUPAC name is 2-chloro-5-[5-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]furan-2-yl]benzoate.

Molecular Properties

Compound Name2-chloro-5-[5-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]furan-2-yl]benzoate
PubChem CID2218040
Molecular FormulaC20H16ClN2O5-
Molecular Weight399.81 g/mol
Exact Mass399.08
IUPAC Name2-chloro-5-[5-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]furan-2-yl]benzoate
SMILESN#C/C(=C\c1ccc(-c2ccc(Cl)c(C(=O)[O-])c2)o1)C(=O)NC[C@H]1CCCO1
InChIInChI=1S/C20H17ClN2O5/c21-17-5-3-12(9-16(17)20(25)26)18-6-4-14(28-18)8-13(10-22)19(24)23-11-15-2-1-7-27-15/h3-6,8-9,15H,1-2,7,11H2,(H,23,24)(H,25,26)/p-1/b13-8+/t15-/m1/s1
InChIKeyUQVFSWMCQXXJRM-XETPBLJFSA-M
XLogP2.17
TPSA115.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.81
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-chloro-5-[5-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]furan-2-yl]benzoate 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

2-chloro-5-[5-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]furan-2-yl]benzoic acid
CID 1356049
(Z)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 45042904
2-cyano-3-[5-(4-fluorophenyl)furan-2-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 3128896
4-[5-[(E)-2-cyano-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-enyl]furan-2-yl]benzoic acid
CID 1117814
(Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enamide
CID 6384496
3-[5-[(E)-2-cyano-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-enyl]furan-2-yl]benzoic acid
CID 7270395
2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 71952565
2-cyano-3-(3,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 3118609
(E)-2-cyano-3-(5-iodofuran-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 1117826
2-chloro-5-[5-[2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 4582839
(Z)-2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 44614927
(E)-2-cyano-3-[5-(dimethylamino)furan-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 842358

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[5-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]furan-2-yl]benzoate?
The IUPAC name of 2-chloro-5-[5-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]furan-2-yl]benzoate (CID 2218040) is 2-chloro-5-[5-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]furan-2-yl]benzoate.
What is the SMILES notation for 2-chloro-5-[5-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]furan-2-yl]benzoate?
The canonical SMILES for 2-chloro-5-[5-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]furan-2-yl]benzoate is N#C/C(=C\c1ccc(-c2ccc(Cl)c(C(=O)[O-])c2)o1)C(=O)NC[C@H]1CCCO1.
What is the InChIKey of 2-chloro-5-[5-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]furan-2-yl]benzoate?
The InChIKey is UQVFSWMCQXXJRM-XETPBLJFSA-M. The full InChI is InChI=1S/C20H17ClN2O5/c21-17-5-3-12(9-16(17)20(25)26)18-6-4-14(28-18)8-13(10-22)19(24)23-11-15-2-1-7-27-15/h3-6,8-9,15H,1-2,7,11H2,(H,23,24)(H,25,26)/p-1/b13-8+/t15-/m1/s1.
What are the key properties of 2-chloro-5-[5-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]furan-2-yl]benzoate?
2-chloro-5-[5-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]furan-2-yl]benzoate has a molecular weight of 399.81 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[5-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]furan-2-yl]benzoate is sourced from PubChem (CID 2218040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).