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

C21H14N2O5 — CID 24508765

IUPAC(E)-2-(4-methoxybenzoyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enenitrile
SMILESCOc1ccc(C(=O)/C(C#N)=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)cc1
InChIInChI=1S/C21H14N2O5/c1-27-16-8-6-14(7-9-16)21(24)15(13-22)12-17-10-11-20(28-17)18-4-2-3-5-19(18)23(25)26/h2-12H,1H3/b15-12+
InChIKeyPFODFOQZAPALSI-NTCAYCPXSA-N
MW374.35 g/mol
LogP4.65
Rot. Bonds6

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

(E)-2-(4-methoxybenzoyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enenitrile (PubChem CID 24508765) has the molecular formula C21H14N2O5 and a molecular weight of 374.35 g/mol. Its IUPAC name is (E)-2-(4-methoxybenzoyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-methoxybenzoyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enenitrile
PubChem CID24508765
Molecular FormulaC21H14N2O5
Molecular Weight374.35 g/mol
Exact Mass374.09
IUPAC Name(E)-2-(4-methoxybenzoyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enenitrile
SMILESCOc1ccc(C(=O)/C(C#N)=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)cc1
InChIInChI=1S/C21H14N2O5/c1-27-16-8-6-14(7-9-16)21(24)15(13-22)12-17-10-11-20(28-17)18-4-2-3-5-19(18)23(25)26/h2-12H,1H3/b15-12+
InChIKeyPFODFOQZAPALSI-NTCAYCPXSA-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

(E)-2-(2-methoxybenzoyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 27454069
(E)-2-(4-methoxybenzoyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 8828860
[(2S)-butan-2-yl] (E)-2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoate
CID 7024641
(E)-2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]-N-phenylprop-2-enamide
CID 6286022
(E)-2-cyano-N-(3-methoxypropyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 24508726
3-[5-(2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enenitrile
CID 941435
(Z)-2-cyano-N-(2-fluorophenyl)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 2275178
(E)-2-cyano-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 27114184
2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]propanedinitrile
CID 4910648
(E)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126352290
4-[(E)-1-cyano-2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]benzonitrile
CID 967455
(Z)-N-(4-chlorophenyl)-2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 1355038

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-methoxybenzoyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-(4-methoxybenzoyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enenitrile (CID 24508765) is (E)-2-(4-methoxybenzoyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-methoxybenzoyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(4-methoxybenzoyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enenitrile is COc1ccc(C(=O)/C(C#N)=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)cc1.
What is the InChIKey of (E)-2-(4-methoxybenzoyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enenitrile?
The InChIKey is PFODFOQZAPALSI-NTCAYCPXSA-N. The full InChI is InChI=1S/C21H14N2O5/c1-27-16-8-6-14(7-9-16)21(24)15(13-22)12-17-10-11-20(28-17)18-4-2-3-5-19(18)23(25)26/h2-12H,1H3/b15-12+.
What are the key properties of (E)-2-(4-methoxybenzoyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enenitrile?
(E)-2-(4-methoxybenzoyl)-3-[5-(2-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-(2-nitrophenyl)furan-2-yl]prop-2-enenitrile is sourced from PubChem (CID 24508765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).