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

C23H21N3O4 — CID 58214823

IUPAC(E)-N-(diaminomethylidene)-3-[4-(4-hydroxyphenoxy)-2-(4-hydroxyphenyl)phenyl]-2-methylprop-2-enamide
SMILESC/C(=C\c1ccc(Oc2ccc(O)cc2)cc1-c1ccc(O)cc1)C(=O)N=C(N)N
InChIInChI=1S/C23H21N3O4/c1-14(22(29)26-23(24)25)12-16-4-9-20(30-19-10-7-18(28)8-11-19)13-21(16)15-2-5-17(27)6-3-15/h2-13,27-28H,1H3,(H4,24,25,26,29)/b14-12+
InChIKeyPWHNSEYLPMJFQC-WYMLVPIESA-N
MW403.44 g/mol
LogP3.76
Rot. Bonds5

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

(E)-N-(diaminomethylidene)-3-[4-(4-hydroxyphenoxy)-2-(4-hydroxyphenyl)phenyl]-2-methylprop-2-enamide (PubChem CID 58214823) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is (E)-N-(diaminomethylidene)-3-[4-(4-hydroxyphenoxy)-2-(4-hydroxyphenyl)phenyl]-2-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(diaminomethylidene)-3-[4-(4-hydroxyphenoxy)-2-(4-hydroxyphenyl)phenyl]-2-methylprop-2-enamide
PubChem CID58214823
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Name(E)-N-(diaminomethylidene)-3-[4-(4-hydroxyphenoxy)-2-(4-hydroxyphenyl)phenyl]-2-methylprop-2-enamide
SMILESC/C(=C\c1ccc(Oc2ccc(O)cc2)cc1-c1ccc(O)cc1)C(=O)N=C(N)N
InChIInChI=1S/C23H21N3O4/c1-14(22(29)26-23(24)25)12-16-4-9-20(30-19-10-7-18(28)8-11-19)13-21(16)15-2-5-17(27)6-3-15/h2-13,27-28H,1H3,(H4,24,25,26,29)/b14-12+
InChIKeyPWHNSEYLPMJFQC-WYMLVPIESA-N
XLogP3.76
TPSA131.16 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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)-N-(diaminomethylidene)-3-[4-(4-hydroxyphenoxy)-2-(4-hydroxyphenyl)phenyl]-2-methylprop-2-enamide?
The IUPAC name of (E)-N-(diaminomethylidene)-3-[4-(4-hydroxyphenoxy)-2-(4-hydroxyphenyl)phenyl]-2-methylprop-2-enamide (CID 58214823) is (E)-N-(diaminomethylidene)-3-[4-(4-hydroxyphenoxy)-2-(4-hydroxyphenyl)phenyl]-2-methylprop-2-enamide.
What is the SMILES notation for (E)-N-(diaminomethylidene)-3-[4-(4-hydroxyphenoxy)-2-(4-hydroxyphenyl)phenyl]-2-methylprop-2-enamide?
The canonical SMILES for (E)-N-(diaminomethylidene)-3-[4-(4-hydroxyphenoxy)-2-(4-hydroxyphenyl)phenyl]-2-methylprop-2-enamide is C/C(=C\c1ccc(Oc2ccc(O)cc2)cc1-c1ccc(O)cc1)C(=O)N=C(N)N.
What is the InChIKey of (E)-N-(diaminomethylidene)-3-[4-(4-hydroxyphenoxy)-2-(4-hydroxyphenyl)phenyl]-2-methylprop-2-enamide?
The InChIKey is PWHNSEYLPMJFQC-WYMLVPIESA-N. The full InChI is InChI=1S/C23H21N3O4/c1-14(22(29)26-23(24)25)12-16-4-9-20(30-19-10-7-18(28)8-11-19)13-21(16)15-2-5-17(27)6-3-15/h2-13,27-28H,1H3,(H4,24,25,26,29)/b14-12+.
What are the key properties of (E)-N-(diaminomethylidene)-3-[4-(4-hydroxyphenoxy)-2-(4-hydroxyphenyl)phenyl]-2-methylprop-2-enamide?
(E)-N-(diaminomethylidene)-3-[4-(4-hydroxyphenoxy)-2-(4-hydroxyphenyl)phenyl]-2-methylprop-2-enamide has a molecular weight of 403.44 g/mol, XLogP of 3.76, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(diaminomethylidene)-3-[4-(4-hydroxyphenoxy)-2-(4-hydroxyphenyl)phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 58214823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).