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

C21H15N3O5 — CID 1351131

IUPAC2-cyano-N-(4-methoxyphenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
SMILESCOc1ccc(NC(=O)C(C#N)=Cc2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1
InChIInChI=1S/C21H15N3O5/c1-28-18-7-5-16(6-8-18)23-21(25)15(13-22)12-19-9-10-20(29-19)14-3-2-4-17(11-14)24(26)27/h2-12H,1H3,(H,23,25)
InChIKeyDWTMVPZESSTSNN-UHFFFAOYSA-N
MW389.37 g/mol
LogP4.41
Rot. Bonds6

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

2-cyano-N-(4-methoxyphenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide (PubChem CID 1351131) has the molecular formula C21H15N3O5 and a molecular weight of 389.37 g/mol. Its IUPAC name is 2-cyano-N-(4-methoxyphenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(4-methoxyphenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
PubChem CID1351131
Molecular FormulaC21H15N3O5
Molecular Weight389.37 g/mol
Exact Mass389.10
IUPAC Name2-cyano-N-(4-methoxyphenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
SMILESCOc1ccc(NC(=O)C(C#N)=Cc2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1
InChIInChI=1S/C21H15N3O5/c1-28-18-7-5-16(6-8-18)23-21(25)15(13-22)12-19-9-10-20(29-19)14-3-2-4-17(11-14)24(26)27/h2-12H,1H3,(H,23,25)
InChIKeyDWTMVPZESSTSNN-UHFFFAOYSA-N
XLogP4.41
TPSA118.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 54.41
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-N-(4-ethylphenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 6103452
(Z)-2-cyano-N-(4-methoxyphenyl)-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 1352963
(E)-2-cyano-3-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1351792
(E)-2-(4-methoxybenzoyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 8828860
2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-(4-sulfamoylphenyl)prop-2-enamide
CID 3137908
(E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 94846155
(E)-2-cyano-N-(4-methoxyphenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
CID 18863333
methyl 2-[[2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate
CID 4594764
(Z)-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 1182671
(E)-2-cyano-N-(2-nitrophenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 18863676
(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 1352213
(Z)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 2188253

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(4-methoxyphenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide?
The IUPAC name of 2-cyano-N-(4-methoxyphenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide (CID 1351131) is 2-cyano-N-(4-methoxyphenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for 2-cyano-N-(4-methoxyphenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for 2-cyano-N-(4-methoxyphenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide is COc1ccc(NC(=O)C(C#N)=Cc2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1.
What is the InChIKey of 2-cyano-N-(4-methoxyphenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide?
The InChIKey is DWTMVPZESSTSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O5/c1-28-18-7-5-16(6-8-18)23-21(25)15(13-22)12-19-9-10-20(29-19)14-3-2-4-17(11-14)24(26)27/h2-12H,1H3,(H,23,25).
What are the key properties of 2-cyano-N-(4-methoxyphenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide?
2-cyano-N-(4-methoxyphenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 389.37 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(4-methoxyphenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 1351131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).