(E)-2-cyano-3-(2,4-dimethoxy-5-nitrophenyl)-N-(4-fluorophenyl)prop-2-enamide

C18H14FN3O5 — CID 1351073

IUPAC(E)-2-cyano-3-(2,4-dimethoxy-5-nitrophenyl)-N-(4-fluorophenyl)prop-2-enamide
SMILESCOc1cc(OC)c([N+](=O)[O-])cc1/C=C(\C#N)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C18H14FN3O5/c1-26-16-9-17(27-2)15(22(24)25)8-11(16)7-12(10-20)18(23)21-14-5-3-13(19)4-6-14/h3-9H,1-2H3,(H,21,23)/b12-7+
InChIKeyRNDLWTDBBLXXAH-KPKJPENVSA-N
MW371.32 g/mol
LogP3.30
Rot. Bonds6

About (E)-2-cyano-3-(2,4-dimethoxy-5-nitrophenyl)-N-(4-fluorophenyl)prop-2-enamide

(E)-2-cyano-3-(2,4-dimethoxy-5-nitrophenyl)-N-(4-fluorophenyl)prop-2-enamide (PubChem CID 1351073) has the molecular formula C18H14FN3O5 and a molecular weight of 371.32 g/mol. Its IUPAC name is (E)-2-cyano-3-(2,4-dimethoxy-5-nitrophenyl)-N-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(2,4-dimethoxy-5-nitrophenyl)-N-(4-fluorophenyl)prop-2-enamide
PubChem CID1351073
Molecular FormulaC18H14FN3O5
Molecular Weight371.32 g/mol
Exact Mass371.09
IUPAC Name(E)-2-cyano-3-(2,4-dimethoxy-5-nitrophenyl)-N-(4-fluorophenyl)prop-2-enamide
SMILESCOc1cc(OC)c([N+](=O)[O-])cc1/C=C(\C#N)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C18H14FN3O5/c1-26-16-9-17(27-2)15(22(24)25)8-11(16)7-12(10-20)18(23)21-14-5-3-13(19)4-6-14/h3-9H,1-2H3,(H,21,23)/b12-7+
InChIKeyRNDLWTDBBLXXAH-KPKJPENVSA-N
XLogP3.30
TPSA114.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 53.30
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

(E)-N-(4-chlorophenyl)-2-cyano-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enamide
CID 7911657
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 7909185
(E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enamide
CID 7969673
(Z)-2-cyano-N-(4-fluorophenyl)-3-(2-methoxy-4-piperidin-1-ylphenyl)prop-2-enamide
CID 126246961
2-cyano-3-(4-fluorophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 3134707
(Z)-2-cyano-N-(4-fluorophenyl)-3-(4-methoxy-3-methylphenyl)prop-2-enamide
CID 876890
(E)-3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 6278764
N-(4-chlorophenyl)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide
CID 2865625
N-(4-bromophenyl)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide
CID 5012981
(Z)-3-(2,4-dimethoxy-5-nitrophenyl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 1252441
(Z)-2-cyano-3-(2-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 124644502
(E)-2-cyano-N-(3-methoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 1277901

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(2,4-dimethoxy-5-nitrophenyl)-N-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(2,4-dimethoxy-5-nitrophenyl)-N-(4-fluorophenyl)prop-2-enamide (CID 1351073) is (E)-2-cyano-3-(2,4-dimethoxy-5-nitrophenyl)-N-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(2,4-dimethoxy-5-nitrophenyl)-N-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(2,4-dimethoxy-5-nitrophenyl)-N-(4-fluorophenyl)prop-2-enamide is COc1cc(OC)c([N+](=O)[O-])cc1/C=C(\C#N)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of (E)-2-cyano-3-(2,4-dimethoxy-5-nitrophenyl)-N-(4-fluorophenyl)prop-2-enamide?
The InChIKey is RNDLWTDBBLXXAH-KPKJPENVSA-N. The full InChI is InChI=1S/C18H14FN3O5/c1-26-16-9-17(27-2)15(22(24)25)8-11(16)7-12(10-20)18(23)21-14-5-3-13(19)4-6-14/h3-9H,1-2H3,(H,21,23)/b12-7+.
What are the key properties of (E)-2-cyano-3-(2,4-dimethoxy-5-nitrophenyl)-N-(4-fluorophenyl)prop-2-enamide?
(E)-2-cyano-3-(2,4-dimethoxy-5-nitrophenyl)-N-(4-fluorophenyl)prop-2-enamide has a molecular weight of 371.32 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(2,4-dimethoxy-5-nitrophenyl)-N-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 1351073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).