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

C18H17N3O5 — CID 24508726

IUPAC(E)-2-cyano-N-(3-methoxypropyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide
SMILESCOCCCNC(=O)/C(C#N)=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C18H17N3O5/c1-25-10-4-9-20-18(22)13(12-19)11-14-7-8-17(26-14)15-5-2-3-6-16(15)21(23)24/h2-3,5-8,11H,4,9-10H2,1H3,(H,20,22)/b13-11+
InChIKeyJEFPSCMEJXPYGD-ACCUITESSA-N
MW355.35 g/mol
LogP2.91
Rot. Bonds8

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

(E)-2-cyano-N-(3-methoxypropyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide (PubChem CID 24508726) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is (E)-2-cyano-N-(3-methoxypropyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(3-methoxypropyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide
PubChem CID24508726
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Name(E)-2-cyano-N-(3-methoxypropyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide
SMILESCOCCCNC(=O)/C(C#N)=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C18H17N3O5/c1-25-10-4-9-20-18(22)13(12-19)11-14-7-8-17(26-14)15-5-2-3-6-16(15)21(23)24/h2-3,5-8,11H,4,9-10H2,1H3,(H,20,22)/b13-11+
InChIKeyJEFPSCMEJXPYGD-ACCUITESSA-N
XLogP2.91
TPSA118.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
(E)-2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]-N-phenylprop-2-enamide
CID 6286022
(Z)-2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 44614927
(Z)-N-(4-chlorophenyl)-2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 1355038
(E)-2-(4-methoxybenzoyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 24508765
[(2S)-butan-2-yl] (E)-2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoate
CID 7024641
(E)-2-(2-methoxybenzoyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 27454069
2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 3517878
(Z)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(3-phenylpropyl)prop-2-enamide
CID 126239289
(E)-2-cyano-N-(3-methoxypropyl)-3-(4-nitrophenyl)prop-2-enamide
CID 6180782
(E)-N-butyl-2-cyano-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 7515934
(E)-N-benzyl-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide
CID 6529815

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(3-methoxypropyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(3-methoxypropyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide (CID 24508726) is (E)-2-cyano-N-(3-methoxypropyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(3-methoxypropyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(3-methoxypropyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide is COCCCNC(=O)/C(C#N)=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1.
What is the InChIKey of (E)-2-cyano-N-(3-methoxypropyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide?
The InChIKey is JEFPSCMEJXPYGD-ACCUITESSA-N. The full InChI is InChI=1S/C18H17N3O5/c1-25-10-4-9-20-18(22)13(12-19)11-14-7-8-17(26-14)15-5-2-3-6-16(15)21(23)24/h2-3,5-8,11H,4,9-10H2,1H3,(H,20,22)/b13-11+.
What are the key properties of (E)-2-cyano-N-(3-methoxypropyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide?
(E)-2-cyano-N-(3-methoxypropyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 355.35 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(3-methoxypropyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 24508726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).