(E)-2-(4-methoxybenzoyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile

C21H14N2O5 — CID 8828860

IUPAC(E)-2-(4-methoxybenzoyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile
SMILESCOc1ccc(C(=O)/C(C#N)=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1
InChIInChI=1S/C21H14N2O5/c1-27-18-7-5-14(6-8-18)21(24)16(13-22)12-19-9-10-20(28-19)15-3-2-4-17(11-15)23(25)26/h2-12H,1H3/b16-12+
InChIKeyGDSRHMXIYGCGIY-FOWTUZBSSA-N
MW374.35 g/mol
LogP4.65
Rot. Bonds6

About (E)-2-(4-methoxybenzoyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile

(E)-2-(4-methoxybenzoyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile (PubChem CID 8828860) has the molecular formula C21H14N2O5 and a molecular weight of 374.35 g/mol. Its IUPAC name is (E)-2-(4-methoxybenzoyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-methoxybenzoyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile
PubChem CID8828860
Molecular FormulaC21H14N2O5
Molecular Weight374.35 g/mol
Exact Mass374.09
IUPAC Name(E)-2-(4-methoxybenzoyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile
SMILESCOc1ccc(C(=O)/C(C#N)=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1
InChIInChI=1S/C21H14N2O5/c1-27-18-7-5-14(6-8-18)21(24)16(13-22)12-19-9-10-20(28-19)15-3-2-4-17(11-15)23(25)26/h2-12H,1H3/b16-12+
InChIKeyGDSRHMXIYGCGIY-FOWTUZBSSA-N
XLogP4.65
TPSA106.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 54.65
H-Bond Donors ≤ 50
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

2-cyano-N-(4-methoxyphenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 1351131
(E)-2-(4-methoxybenzoyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 24508765
3-(4-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 3902239
2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]propanedinitrile
CID 812283
(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381746
methyl 2-[[2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate
CID 4594764
(E)-2-cyano-3-[5-(3,5-dinitrophenyl)furan-2-yl]prop-2-enamide
CID 94844730
(E)-2-(3-nitrobenzoyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile
CID 21381687
(E)-2-cyano-N-(2-nitrophenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 18863676
(E)-2-cyano-N-(4-ethylphenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 6103452
2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 71952565
(Z)-2-cyano-N-(4-methoxyphenyl)-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 1352963

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-methoxybenzoyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-(4-methoxybenzoyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile (CID 8828860) is (E)-2-(4-methoxybenzoyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-methoxybenzoyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(4-methoxybenzoyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile is COc1ccc(C(=O)/C(C#N)=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1.
What is the InChIKey of (E)-2-(4-methoxybenzoyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile?
The InChIKey is GDSRHMXIYGCGIY-FOWTUZBSSA-N. The full InChI is InChI=1S/C21H14N2O5/c1-27-18-7-5-14(6-8-18)21(24)16(13-22)12-19-9-10-20(28-19)15-3-2-4-17(11-15)23(25)26/h2-12H,1H3/b16-12+.
What are the key properties of (E)-2-(4-methoxybenzoyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile?
(E)-2-(4-methoxybenzoyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile has a molecular weight of 374.35 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-methoxybenzoyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile is sourced from PubChem (CID 8828860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).