3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(2-phenylethyl)prop-2-enamide

C22H16ClN3O4 — CID 1178608

IUPAC3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(2-phenylethyl)prop-2-enamide
SMILESN#CC(=Cc1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)C(=O)NCCc1ccccc1
InChIInChI=1S/C22H16ClN3O4/c23-20-13-17(26(28)29)6-8-19(20)21-9-7-18(30-21)12-16(14-24)22(27)25-11-10-15-4-2-1-3-5-15/h1-9,12-13H,10-11H2,(H,25,27)
InChIKeyXGBWPXSERDPRQX-UHFFFAOYSA-N
MW421.84 g/mol
LogP4.77
Rot. Bonds7

About 3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(2-phenylethyl)prop-2-enamide

3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(2-phenylethyl)prop-2-enamide (PubChem CID 1178608) has the molecular formula C22H16ClN3O4 and a molecular weight of 421.84 g/mol. Its IUPAC name is 3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(2-phenylethyl)prop-2-enamide.

Molecular Properties

Compound Name3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(2-phenylethyl)prop-2-enamide
PubChem CID1178608
Molecular FormulaC22H16ClN3O4
Molecular Weight421.84 g/mol
Exact Mass421.08
IUPAC Name3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(2-phenylethyl)prop-2-enamide
SMILESN#CC(=Cc1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)C(=O)NCCc1ccccc1
InChIInChI=1S/C22H16ClN3O4/c23-20-13-17(26(28)29)6-8-19(20)21-9-7-18(30-21)12-16(14-24)22(27)25-11-10-15-4-2-1-3-5-15/h1-9,12-13H,10-11H2,(H,25,27)
InChIKeyXGBWPXSERDPRQX-UHFFFAOYSA-N
XLogP4.77
TPSA109.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.84
LogP ≤ 54.77
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

2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]-N-(2-phenylethyl)prop-2-enamide
CID 1189790
(Z)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(3-phenylpropyl)prop-2-enamide
CID 126239289
(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 6196976
(E)-N-benzyl-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide
CID 6529815
3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 3326557
(Z)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 799260
(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 2208468
(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381746
(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 1350949
(E)-N-(3-bromophenyl)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 1187443
(Z)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 170911967
2-cyano-3-[5-(4-fluorophenyl)furan-2-yl]-N-(2-phenylethyl)prop-2-enamide
CID 5191792

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(2-phenylethyl)prop-2-enamide?
The IUPAC name of 3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(2-phenylethyl)prop-2-enamide (CID 1178608) is 3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(2-phenylethyl)prop-2-enamide.
What is the SMILES notation for 3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(2-phenylethyl)prop-2-enamide?
The canonical SMILES for 3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(2-phenylethyl)prop-2-enamide is N#CC(=Cc1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)C(=O)NCCc1ccccc1.
What is the InChIKey of 3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(2-phenylethyl)prop-2-enamide?
The InChIKey is XGBWPXSERDPRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O4/c23-20-13-17(26(28)29)6-8-19(20)21-9-7-18(30-21)12-16(14-24)22(27)25-11-10-15-4-2-1-3-5-15/h1-9,12-13H,10-11H2,(H,25,27).
What are the key properties of 3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(2-phenylethyl)prop-2-enamide?
3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(2-phenylethyl)prop-2-enamide has a molecular weight of 421.84 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(2-phenylethyl)prop-2-enamide is sourced from PubChem (CID 1178608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).