(E)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide

C25H16F4IN3O5 — CID 126095815

IUPAC(E)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(F)cc2)cc(I)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C25H16F4IN3O5/c1-2-37-22-11-14(9-15(13-31)24(34)32-18-6-4-17(26)5-7-18)10-19(30)23(22)38-21-8-3-16(25(27,28)29)12-20(21)33(35)36/h3-12H,2H2,1H3,(H,32,34)/b15-9+
InChIKeyIMFPOPAPAPAYAO-OQLLNIDSSA-N
MW641.31 g/mol
LogP7.09
Rot. Bonds8

About (E)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide

(E)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide (PubChem CID 126095815) has the molecular formula C25H16F4IN3O5 and a molecular weight of 641.31 g/mol. Its IUPAC name is (E)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
PubChem CID126095815
Molecular FormulaC25H16F4IN3O5
Molecular Weight641.31 g/mol
Exact Mass641.01
IUPAC Name(E)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(F)cc2)cc(I)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C25H16F4IN3O5/c1-2-37-22-11-14(9-15(13-31)24(34)32-18-6-4-17(26)5-7-18)10-19(30)23(22)38-21-8-3-16(25(27,28)29)12-20(21)33(35)36/h3-12H,2H2,1H3,(H,32,34)/b15-9+
InChIKeyIMFPOPAPAPAYAO-OQLLNIDSSA-N
XLogP7.09
TPSA114.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.31
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide
CID 126084356
(E)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126085652
3-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 4095705
(E)-2-cyano-3-[3-iodo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126082934
(Z)-2-cyano-3-(3,4-diethoxy-5-iodophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 75409075
(E)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-ethoxy-5-prop-2-enylphenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 126089983
(E)-2-cyano-3-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide
CID 126097210
(E)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126090917
(E)-2-cyano-N-(2,3-dimethylphenyl)-3-[3-iodo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide
CID 126086013
methyl 4-[[(E)-2-cyano-3-[3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enoyl]amino]benzoate
CID 126087493
(Z)-2-cyano-3-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-iodophenyl]-N-(4-methylphenyl)prop-2-enamide
CID 126370868
(E)-3-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 126085776

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide (CID 126095815) is (E)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide is CCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(F)cc2)cc(I)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of (E)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide?
The InChIKey is IMFPOPAPAPAYAO-OQLLNIDSSA-N. The full InChI is InChI=1S/C25H16F4IN3O5/c1-2-37-22-11-14(9-15(13-31)24(34)32-18-6-4-17(26)5-7-18)10-19(30)23(22)38-21-8-3-16(25(27,28)29)12-20(21)33(35)36/h3-12H,2H2,1H3,(H,32,34)/b15-9+.
What are the key properties of (E)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide?
(E)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide has a molecular weight of 641.31 g/mol, XLogP of 7.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 126095815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).