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

C25H17F3IN3O6 — CID 126084356

IUPAC(E)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(O)cc2)cc(I)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C25H17F3IN3O6/c1-2-37-22-11-14(9-15(13-30)24(34)31-17-4-6-18(33)7-5-17)10-19(29)23(22)38-21-8-3-16(25(26,27)28)12-20(21)32(35)36/h3-12,33H,2H2,1H3,(H,31,34)/b15-9+
InChIKeyGGKUZDXLIZSKES-OQLLNIDSSA-N
MW639.32 g/mol
LogP6.66
Rot. Bonds8

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

(E)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide (PubChem CID 126084356) has the molecular formula C25H17F3IN3O6 and a molecular weight of 639.32 g/mol. Its IUPAC name is (E)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide
PubChem CID126084356
Molecular FormulaC25H17F3IN3O6
Molecular Weight639.32 g/mol
Exact Mass639.01
IUPAC Name(E)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(O)cc2)cc(I)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C25H17F3IN3O6/c1-2-37-22-11-14(9-15(13-30)24(34)31-17-4-6-18(33)7-5-17)10-19(29)23(22)38-21-8-3-16(25(26,27)28)12-20(21)32(35)36/h3-12,33H,2H2,1H3,(H,31,34)/b15-9+
InChIKeyGGKUZDXLIZSKES-OQLLNIDSSA-N
XLogP6.66
TPSA134.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.32
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-fluorophenyl)prop-2-enamide
CID 126095815
(E)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126085652
(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-[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-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
3-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 4095705
methyl 4-[[(E)-2-cyano-3-[3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enoyl]amino]benzoate
CID 126087493
(E)-3-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 126085776
N-(4-acetamidophenyl)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide
CID 5097863
(E)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-ethoxy-5-prop-2-enylphenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 126089983

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-hydroxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide (CID 126084356) is (E)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-hydroxyphenyl)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-hydroxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide is CCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(O)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-hydroxyphenyl)prop-2-enamide?
The InChIKey is GGKUZDXLIZSKES-OQLLNIDSSA-N. The full InChI is InChI=1S/C25H17F3IN3O6/c1-2-37-22-11-14(9-15(13-30)24(34)31-17-4-6-18(33)7-5-17)10-19(29)23(22)38-21-8-3-16(25(26,27)28)12-20(21)32(35)36/h3-12,33H,2H2,1H3,(H,31,34)/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-hydroxyphenyl)prop-2-enamide?
(E)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide has a molecular weight of 639.32 g/mol, XLogP of 6.66, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 126084356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).