(E)-3-[2,5-bis(4-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide

C23H21N3O3 — CID 51347701

IUPAC(E)-3-[2,5-bis(4-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide
SMILESC/C(=C\c1cc(-c2ccc(O)cc2)ccc1-c1ccc(O)cc1)C(=O)N=C(N)N
InChIInChI=1S/C23H21N3O3/c1-14(22(29)26-23(24)25)12-18-13-17(15-2-7-19(27)8-3-15)6-11-21(18)16-4-9-20(28)10-5-16/h2-13,27-28H,1H3,(H4,24,25,26,29)/b14-12+
InChIKeyFQERJQVQYVZKHS-WYMLVPIESA-N
MW387.44 g/mol
LogP3.64
Rot. Bonds4

About (E)-3-[2,5-bis(4-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide

(E)-3-[2,5-bis(4-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide (PubChem CID 51347701) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is (E)-3-[2,5-bis(4-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2,5-bis(4-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide
PubChem CID51347701
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC Name(E)-3-[2,5-bis(4-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide
SMILESC/C(=C\c1cc(-c2ccc(O)cc2)ccc1-c1ccc(O)cc1)C(=O)N=C(N)N
InChIInChI=1S/C23H21N3O3/c1-14(22(29)26-23(24)25)12-18-13-17(15-2-7-19(27)8-3-15)6-11-21(18)16-4-9-20(28)10-5-16/h2-13,27-28H,1H3,(H4,24,25,26,29)/b14-12+
InChIKeyFQERJQVQYVZKHS-WYMLVPIESA-N
XLogP3.64
TPSA121.93 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.64
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2,5-bis(4-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide?
The IUPAC name of (E)-3-[2,5-bis(4-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide (CID 51347701) is (E)-3-[2,5-bis(4-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide.
What is the SMILES notation for (E)-3-[2,5-bis(4-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide?
The canonical SMILES for (E)-3-[2,5-bis(4-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide is C/C(=C\c1cc(-c2ccc(O)cc2)ccc1-c1ccc(O)cc1)C(=O)N=C(N)N.
What is the InChIKey of (E)-3-[2,5-bis(4-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide?
The InChIKey is FQERJQVQYVZKHS-WYMLVPIESA-N. The full InChI is InChI=1S/C23H21N3O3/c1-14(22(29)26-23(24)25)12-18-13-17(15-2-7-19(27)8-3-15)6-11-21(18)16-4-9-20(28)10-5-16/h2-13,27-28H,1H3,(H4,24,25,26,29)/b14-12+.
What are the key properties of (E)-3-[2,5-bis(4-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide?
(E)-3-[2,5-bis(4-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide has a molecular weight of 387.44 g/mol, XLogP of 3.64, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2,5-bis(4-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide is sourced from PubChem (CID 51347701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).