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

C21H14FN3O5 — CID 2275178

IUPAC(Z)-2-cyano-N-(2-fluorophenyl)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enamide
SMILESCOc1ccc(-c2ccc(/C=C(/C#N)C(=O)Nc3ccccc3F)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H14FN3O5/c1-29-14-6-8-16(19(11-14)25(27)28)20-9-7-15(30-20)10-13(12-23)21(26)24-18-5-3-2-4-17(18)22/h2-11H,1H3,(H,24,26)/b13-10-
InChIKeySASKHACDDQLYRZ-RAXLEYEMSA-N
MW407.36 g/mol
LogP4.55
Rot. Bonds6

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

(Z)-2-cyano-N-(2-fluorophenyl)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enamide (PubChem CID 2275178) has the molecular formula C21H14FN3O5 and a molecular weight of 407.36 g/mol. Its IUPAC name is (Z)-2-cyano-N-(2-fluorophenyl)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(2-fluorophenyl)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enamide
PubChem CID2275178
Molecular FormulaC21H14FN3O5
Molecular Weight407.36 g/mol
Exact Mass407.09
IUPAC Name(Z)-2-cyano-N-(2-fluorophenyl)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enamide
SMILESCOc1ccc(-c2ccc(/C=C(/C#N)C(=O)Nc3ccccc3F)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H14FN3O5/c1-29-14-6-8-16(19(11-14)25(27)28)20-9-7-15(30-20)10-13(12-23)21(26)24-18-5-3-2-4-17(18)22/h2-11H,1H3,(H,24,26)/b13-10-
InChIKeySASKHACDDQLYRZ-RAXLEYEMSA-N
XLogP4.55
TPSA118.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.36
LogP ≤ 54.55
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

2-cyano-N-(2-hydroxy-4-nitrophenyl)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 5083666
(E)-2-cyano-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 27114184
(Z)-2-cyano-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 170918842
methyl 2-[[(E)-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate
CID 18863845
2-cyano-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 171333502
2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]propanedinitrile
CID 4910648
(E)-2-cyano-3-[5-(2-fluorophenyl)furan-2-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 9211091
(E)-2-cyano-3-[5-(2-fluorophenyl)furan-2-yl]-N-(3-methoxyphenyl)prop-2-enamide
CID 18863310
(E)-2-cyano-N-(2,3-dichlorophenyl)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 18863606
2-cyano-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171333719
3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 3326557
(E)-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]-N-naphthalen-2-ylprop-2-enamide
CID 6196994

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(2-fluorophenyl)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(2-fluorophenyl)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enamide (CID 2275178) is (Z)-2-cyano-N-(2-fluorophenyl)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(2-fluorophenyl)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(2-fluorophenyl)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enamide is COc1ccc(-c2ccc(/C=C(/C#N)C(=O)Nc3ccccc3F)o2)c([N+](=O)[O-])c1.
What is the InChIKey of (Z)-2-cyano-N-(2-fluorophenyl)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enamide?
The InChIKey is SASKHACDDQLYRZ-RAXLEYEMSA-N. The full InChI is InChI=1S/C21H14FN3O5/c1-29-14-6-8-16(19(11-14)25(27)28)20-9-7-15(30-20)10-13(12-23)21(26)24-18-5-3-2-4-17(18)22/h2-11H,1H3,(H,24,26)/b13-10-.
What are the key properties of (Z)-2-cyano-N-(2-fluorophenyl)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enamide?
(Z)-2-cyano-N-(2-fluorophenyl)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 407.36 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(2-fluorophenyl)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 2275178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).