(E)-3-[2,4-bis(4-fluoro-3-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide

C23H19F2N3O3 — CID 51347861

IUPAC(E)-3-[2,4-bis(4-fluoro-3-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide
SMILESC/C(=C\c1ccc(-c2ccc(F)c(O)c2)cc1-c1ccc(F)c(O)c1)C(=O)N=C(N)N
InChIInChI=1S/C23H19F2N3O3/c1-12(22(31)28-23(26)27)8-15-3-2-13(14-4-6-18(24)20(29)10-14)9-17(15)16-5-7-19(25)21(30)11-16/h2-11,29-30H,1H3,(H4,26,27,28,31)/b12-8+
InChIKeyUUVVSWHUBNZMFY-XYOKQWHBSA-N
MW423.42 g/mol
LogP3.91
Rot. Bonds4

About (E)-3-[2,4-bis(4-fluoro-3-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide

(E)-3-[2,4-bis(4-fluoro-3-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide (PubChem CID 51347861) has the molecular formula C23H19F2N3O3 and a molecular weight of 423.42 g/mol. Its IUPAC name is (E)-3-[2,4-bis(4-fluoro-3-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2,4-bis(4-fluoro-3-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide
PubChem CID51347861
Molecular FormulaC23H19F2N3O3
Molecular Weight423.42 g/mol
Exact Mass423.14
IUPAC Name(E)-3-[2,4-bis(4-fluoro-3-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide
SMILESC/C(=C\c1ccc(-c2ccc(F)c(O)c2)cc1-c1ccc(F)c(O)c1)C(=O)N=C(N)N
InChIInChI=1S/C23H19F2N3O3/c1-12(22(31)28-23(26)27)8-15-3-2-13(14-4-6-18(24)20(29)10-14)9-17(15)16-5-7-19(25)21(30)11-16/h2-11,29-30H,1H3,(H4,26,27,28,31)/b12-8+
InChIKeyUUVVSWHUBNZMFY-XYOKQWHBSA-N
XLogP3.91
TPSA121.93 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 53.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(diaminomethylidene)-3-[2-(4-hydroxyphenyl)-4-(trifluoromethyl)phenyl]-2-methylprop-2-enamide
CID 51348149
(E)-N-(diaminomethylidene)-3-[2-(4-fluoro-3-hydroxyphenyl)-4-methylphenyl]-2-methylprop-2-enamide
CID 58214801
(E)-N-(diaminomethylidene)-3-[2-(2-fluoro-4-hydroxyphenyl)phenyl]-2-methylprop-2-enamide
CID 58214826
(E)-N-(diaminomethylidene)-3-[2-(3-fluoro-4-hydroxyphenyl)phenyl]-2-methylprop-2-enamide
CID 58214835
(E)-N-(diaminomethylidene)-3-[4-fluoro-2-(4-hydroxyphenyl)phenyl]-2-methylprop-2-enamide
CID 58214841
(E)-N-(diaminomethylidene)-3-[2-(3,5-difluoro-4-hydroxyphenyl)phenyl]prop-2-enamide
CID 58214842
(E)-N-(diaminomethylidene)-3-[4-fluoro-2-(3-hydroxyphenyl)phenyl]-2-methylprop-2-enamide
CID 58214846
(E)-N-(diaminomethylidene)-3-[4-(2-fluoro-5-hydroxyphenyl)phenyl]-2-methylprop-2-enamide
CID 58214854
(E)-N-(diaminomethylidene)-3-[2-(3-fluoro-4-hydroxyphenyl)-4-methylphenyl]-2-methylprop-2-enamide
CID 58214855
(E)-N-(diaminomethylidene)-3-[4-(4-fluoro-3-hydroxyphenyl)phenyl]-2-methylprop-2-enamide
CID 58214857
(E)-N-(diaminomethylidene)-3-[2-fluoro-6-(4-hydroxyphenyl)phenyl]-2-methylprop-2-enamide
CID 58214859
(E)-N-(diaminomethylidene)-3-[2-(2,5-difluoro-4-hydroxyphenyl)phenyl]-2-methylprop-2-enamide
CID 58214867

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2,4-bis(4-fluoro-3-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide?
The IUPAC name of (E)-3-[2,4-bis(4-fluoro-3-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide (CID 51347861) is (E)-3-[2,4-bis(4-fluoro-3-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide.
What is the SMILES notation for (E)-3-[2,4-bis(4-fluoro-3-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide?
The canonical SMILES for (E)-3-[2,4-bis(4-fluoro-3-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide is C/C(=C\c1ccc(-c2ccc(F)c(O)c2)cc1-c1ccc(F)c(O)c1)C(=O)N=C(N)N.
What is the InChIKey of (E)-3-[2,4-bis(4-fluoro-3-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide?
The InChIKey is UUVVSWHUBNZMFY-XYOKQWHBSA-N. The full InChI is InChI=1S/C23H19F2N3O3/c1-12(22(31)28-23(26)27)8-15-3-2-13(14-4-6-18(24)20(29)10-14)9-17(15)16-5-7-19(25)21(30)11-16/h2-11,29-30H,1H3,(H4,26,27,28,31)/b12-8+.
What are the key properties of (E)-3-[2,4-bis(4-fluoro-3-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide?
(E)-3-[2,4-bis(4-fluoro-3-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide has a molecular weight of 423.42 g/mol, XLogP of 3.91, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2,4-bis(4-fluoro-3-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide is sourced from PubChem (CID 51347861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).