2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]-N-(2-phenylethyl)prop-2-enamide

C22H17N3O4 — CID 1189790

IUPAC2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]-N-(2-phenylethyl)prop-2-enamide
SMILESN#CC(=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1)C(=O)NCCc1ccccc1
InChIInChI=1S/C22H17N3O4/c23-15-17(22(26)24-13-12-16-6-2-1-3-7-16)14-18-10-11-21(29-18)19-8-4-5-9-20(19)25(27)28/h1-11,14H,12-13H2,(H,24,26)
InChIKeyKDEQWRQEPYZAII-UHFFFAOYSA-N
MW387.40 g/mol
LogP4.12
Rot. Bonds7

About 2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]-N-(2-phenylethyl)prop-2-enamide

2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]-N-(2-phenylethyl)prop-2-enamide (PubChem CID 1189790) has the molecular formula C22H17N3O4 and a molecular weight of 387.40 g/mol. Its IUPAC name is 2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]-N-(2-phenylethyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]-N-(2-phenylethyl)prop-2-enamide
PubChem CID1189790
Molecular FormulaC22H17N3O4
Molecular Weight387.40 g/mol
Exact Mass387.12
IUPAC Name2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]-N-(2-phenylethyl)prop-2-enamide
SMILESN#CC(=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1)C(=O)NCCc1ccccc1
InChIInChI=1S/C22H17N3O4/c23-15-17(22(26)24-13-12-16-6-2-1-3-7-16)14-18-10-11-21(29-18)19-8-4-5-9-20(19)25(27)28/h1-11,14H,12-13H2,(H,24,26)
InChIKeyKDEQWRQEPYZAII-UHFFFAOYSA-N
XLogP4.12
TPSA109.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 1178608
(E)-2-cyano-N-(3-methoxypropyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 24508726
(E)-2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]-N-phenylprop-2-enamide
CID 6286022
(Z)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(3-phenylpropyl)prop-2-enamide
CID 126239289
(Z)-2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 44614927
2-cyano-3-[5-(4-fluorophenyl)furan-2-yl]-N-(2-phenylethyl)prop-2-enamide
CID 5191792
(Z)-N-(4-chlorophenyl)-2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 1355038
(Z)-3-(5-bromofuran-2-yl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 19183908
(E)-N-benzyl-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide
CID 6529815
2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 3517878
[(2S)-butan-2-yl] (E)-2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoate
CID 7024641
3-[5-(2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enenitrile
CID 941435

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]-N-(2-phenylethyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]-N-(2-phenylethyl)prop-2-enamide (CID 1189790) is 2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]-N-(2-phenylethyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]-N-(2-phenylethyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]-N-(2-phenylethyl)prop-2-enamide is N#CC(=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1)C(=O)NCCc1ccccc1.
What is the InChIKey of 2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]-N-(2-phenylethyl)prop-2-enamide?
The InChIKey is KDEQWRQEPYZAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4/c23-15-17(22(26)24-13-12-16-6-2-1-3-7-16)14-18-10-11-21(29-18)19-8-4-5-9-20(19)25(27)28/h1-11,14H,12-13H2,(H,24,26).
What are the key properties of 2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]-N-(2-phenylethyl)prop-2-enamide?
2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]-N-(2-phenylethyl)prop-2-enamide has a molecular weight of 387.40 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]-N-(2-phenylethyl)prop-2-enamide is sourced from PubChem (CID 1189790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).