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

C17H16FN3O2 — CID 58214841

IUPAC(E)-N-(diaminomethylidene)-3-[4-fluoro-2-(4-hydroxyphenyl)phenyl]-2-methylprop-2-enamide
SMILESC/C(=C\c1ccc(F)cc1-c1ccc(O)cc1)C(=O)N=C(N)N
InChIInChI=1S/C17H16FN3O2/c1-10(16(23)21-17(19)20)8-12-2-5-13(18)9-15(12)11-3-6-14(22)7-4-11/h2-9,22H,1H3,(H4,19,20,21,23)/b10-8+
InChIKeyGQKFJBOJJLYUMB-CSKARUKUSA-N
MW313.33 g/mol
LogP2.40
Rot. Bonds3

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

(E)-N-(diaminomethylidene)-3-[4-fluoro-2-(4-hydroxyphenyl)phenyl]-2-methylprop-2-enamide (PubChem CID 58214841) has the molecular formula C17H16FN3O2 and a molecular weight of 313.33 g/mol. Its IUPAC name is (E)-N-(diaminomethylidene)-3-[4-fluoro-2-(4-hydroxyphenyl)phenyl]-2-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(diaminomethylidene)-3-[4-fluoro-2-(4-hydroxyphenyl)phenyl]-2-methylprop-2-enamide
PubChem CID58214841
Molecular FormulaC17H16FN3O2
Molecular Weight313.33 g/mol
Exact Mass313.12
IUPAC Name(E)-N-(diaminomethylidene)-3-[4-fluoro-2-(4-hydroxyphenyl)phenyl]-2-methylprop-2-enamide
SMILESC/C(=C\c1ccc(F)cc1-c1ccc(O)cc1)C(=O)N=C(N)N
InChIInChI=1S/C17H16FN3O2/c1-10(16(23)21-17(19)20)8-12-2-5-13(18)9-15(12)11-3-6-14(22)7-4-11/h2-9,22H,1H3,(H4,19,20,21,23)/b10-8+
InChIKeyGQKFJBOJJLYUMB-CSKARUKUSA-N
XLogP2.40
TPSA101.70 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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)-3-[2,4-bis(4-fluoro-3-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide
CID 51347861
(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-[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)-N-(diaminomethylidene)-3-[4-fluoro-2-(4-hydroxyphenyl)phenyl]-2-methylprop-2-enamide?
The IUPAC name of (E)-N-(diaminomethylidene)-3-[4-fluoro-2-(4-hydroxyphenyl)phenyl]-2-methylprop-2-enamide (CID 58214841) is (E)-N-(diaminomethylidene)-3-[4-fluoro-2-(4-hydroxyphenyl)phenyl]-2-methylprop-2-enamide.
What is the SMILES notation for (E)-N-(diaminomethylidene)-3-[4-fluoro-2-(4-hydroxyphenyl)phenyl]-2-methylprop-2-enamide?
The canonical SMILES for (E)-N-(diaminomethylidene)-3-[4-fluoro-2-(4-hydroxyphenyl)phenyl]-2-methylprop-2-enamide is C/C(=C\c1ccc(F)cc1-c1ccc(O)cc1)C(=O)N=C(N)N.
What is the InChIKey of (E)-N-(diaminomethylidene)-3-[4-fluoro-2-(4-hydroxyphenyl)phenyl]-2-methylprop-2-enamide?
The InChIKey is GQKFJBOJJLYUMB-CSKARUKUSA-N. The full InChI is InChI=1S/C17H16FN3O2/c1-10(16(23)21-17(19)20)8-12-2-5-13(18)9-15(12)11-3-6-14(22)7-4-11/h2-9,22H,1H3,(H4,19,20,21,23)/b10-8+.
What are the key properties of (E)-N-(diaminomethylidene)-3-[4-fluoro-2-(4-hydroxyphenyl)phenyl]-2-methylprop-2-enamide?
(E)-N-(diaminomethylidene)-3-[4-fluoro-2-(4-hydroxyphenyl)phenyl]-2-methylprop-2-enamide has a molecular weight of 313.33 g/mol, XLogP of 2.40, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(diaminomethylidene)-3-[4-fluoro-2-(4-hydroxyphenyl)phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 58214841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).