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

C18H13ClFN3O5 — CID 7969673

IUPAC(E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(F)c(Cl)c2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H13ClFN3O5/c1-27-16-6-10(15(23(25)26)8-17(16)28-2)5-11(9-21)18(24)22-12-3-4-14(20)13(19)7-12/h3-8H,1-2H3,(H,22,24)/b11-5+
InChIKeyXUTJDTRUZSKUQK-VZUCSPMQSA-N
MW405.77 g/mol
LogP3.95
Rot. Bonds6

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

(E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enamide (PubChem CID 7969673) has the molecular formula C18H13ClFN3O5 and a molecular weight of 405.77 g/mol. Its IUPAC name is (E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enamide
PubChem CID7969673
Molecular FormulaC18H13ClFN3O5
Molecular Weight405.77 g/mol
Exact Mass405.05
IUPAC Name(E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(F)c(Cl)c2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H13ClFN3O5/c1-27-16-6-10(15(23(25)26)8-17(16)28-2)5-11(9-21)18(24)22-12-3-4-14(20)13(19)7-12/h3-8H,1-2H3,(H,22,24)/b11-5+
InChIKeyXUTJDTRUZSKUQK-VZUCSPMQSA-N
XLogP3.95
TPSA114.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.77
LogP ≤ 53.95
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)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(2-nitrophenyl)prop-2-enamide
CID 7969568
(Z)-2-cyano-3-(4,5-dimethoxy-2-nitrophenyl)-N-(2-methylphenyl)prop-2-enamide
CID 99910383
(E)-2-cyano-3-(2,4-dimethoxy-5-nitrophenyl)-N-(4-fluorophenyl)prop-2-enamide
CID 1351073
N-(4-chlorophenyl)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide
CID 2865625
methyl 2-[(E)-3-(3-chloro-4-fluoroanilino)-2-cyano-3-oxoprop-1-enyl]benzoate
CID 9353337
(E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
CID 8001928
3-(2-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 3460956
N-(4-chlorophenyl)-2-cyano-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 2875752
(E)-N-(4-chloro-3-nitrophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 19173103
(Z)-3-(2-chloro-5-nitrophenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 94841564
(E)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)prop-2-enamide
CID 21234624

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enamide (CID 7969673) is (E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enamide is COc1cc(/C=C(\C#N)C(=O)Nc2ccc(F)c(Cl)c2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of (E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enamide?
The InChIKey is XUTJDTRUZSKUQK-VZUCSPMQSA-N. The full InChI is InChI=1S/C18H13ClFN3O5/c1-27-16-6-10(15(23(25)26)8-17(16)28-2)5-11(9-21)18(24)22-12-3-4-14(20)13(19)7-12/h3-8H,1-2H3,(H,22,24)/b11-5+.
What are the key properties of (E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enamide?
(E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enamide has a molecular weight of 405.77 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 7969673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).