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

C22H17N3O6 — CID 1351792

IUPAC(E)-2-cyano-3-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-N-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C/c2ccc(-c3ccc([N+](=O)[O-])cc3OC)o2)cc1
InChIInChI=1S/C22H17N3O6/c1-29-17-6-3-15(4-7-17)24-22(26)14(13-23)11-18-8-10-20(31-18)19-9-5-16(25(27)28)12-21(19)30-2/h3-12H,1-2H3,(H,24,26)/b14-11+
InChIKeyHKLGBLZUMJVTDL-SDNWHVSQSA-N
MW419.39 g/mol
LogP4.42
Rot. Bonds7

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

(E)-2-cyano-3-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-N-(4-methoxyphenyl)prop-2-enamide (PubChem CID 1351792) has the molecular formula C22H17N3O6 and a molecular weight of 419.39 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-N-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-N-(4-methoxyphenyl)prop-2-enamide
PubChem CID1351792
Molecular FormulaC22H17N3O6
Molecular Weight419.39 g/mol
Exact Mass419.11
IUPAC Name(E)-2-cyano-3-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-N-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C/c2ccc(-c3ccc([N+](=O)[O-])cc3OC)o2)cc1
InChIInChI=1S/C22H17N3O6/c1-29-17-6-3-15(4-7-17)24-22(26)14(13-23)11-18-8-10-20(31-18)19-9-5-16(25(27)28)12-21(19)30-2/h3-12H,1-2H3,(H,24,26)/b14-11+
InChIKeyHKLGBLZUMJVTDL-SDNWHVSQSA-N
XLogP4.42
TPSA127.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(Z)-2-cyano-N-(4-methoxyphenyl)-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 1352963
2-cyano-N-(4-methoxyphenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 1351131
(E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 94846155
(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 2208468
N-(3-bromophenyl)-2-cyano-3-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]prop-2-enamide
CID 2883409
2-cyano-N-(2-hydroxy-4-nitrophenyl)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 5083666
(E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 2188276
(E)-2-cyano-N-(furan-2-ylmethyl)-3-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 6531422
(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 1350949
(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 5337319
(Z)-3-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 2213374
(E)-2-cyano-3-[5-(2-fluorophenyl)furan-2-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 9211091

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-N-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-N-(4-methoxyphenyl)prop-2-enamide (CID 1351792) is (E)-2-cyano-3-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-N-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-N-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-N-(4-methoxyphenyl)prop-2-enamide is COc1ccc(NC(=O)/C(C#N)=C/c2ccc(-c3ccc([N+](=O)[O-])cc3OC)o2)cc1.
What is the InChIKey of (E)-2-cyano-3-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-N-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is HKLGBLZUMJVTDL-SDNWHVSQSA-N. The full InChI is InChI=1S/C22H17N3O6/c1-29-17-6-3-15(4-7-17)24-22(26)14(13-23)11-18-8-10-20(31-18)19-9-5-16(25(27)28)12-21(19)30-2/h3-12H,1-2H3,(H,24,26)/b14-11+.
What are the key properties of (E)-2-cyano-3-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-N-(4-methoxyphenyl)prop-2-enamide?
(E)-2-cyano-3-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-N-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 419.39 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-N-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 1351792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).