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

C23H21N3O3 — CID 75628331

IUPAC3-[2,4-bis(4-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide
SMILESCC(=Cc1ccc(-c2ccc(O)cc2)cc1-c1ccc(O)cc1)C(=O)N=C(N)N
InChIInChI=1S/C23H21N3O3/c1-14(22(29)26-23(24)25)12-18-3-2-17(15-4-8-19(27)9-5-15)13-21(18)16-6-10-20(28)11-7-16/h2-13,27-28H,1H3,(H4,24,25,26,29)
InChIKeyMSDCXOYDCUXTMK-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.64
Rot. Bonds4

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

3-[2,4-bis(4-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide (PubChem CID 75628331) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is 3-[2,4-bis(4-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide.

Molecular Properties

Compound Name3-[2,4-bis(4-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide
PubChem CID75628331
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC Name3-[2,4-bis(4-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide
SMILESCC(=Cc1ccc(-c2ccc(O)cc2)cc1-c1ccc(O)cc1)C(=O)N=C(N)N
InChIInChI=1S/C23H21N3O3/c1-14(22(29)26-23(24)25)12-18-3-2-17(15-4-8-19(27)9-5-15)13-21(18)16-6-10-20(28)11-7-16/h2-13,27-28H,1H3,(H4,24,25,26,29)
InChIKeyMSDCXOYDCUXTMK-UHFFFAOYSA-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 3-[2,4-bis(4-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide?
The IUPAC name of 3-[2,4-bis(4-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide (CID 75628331) is 3-[2,4-bis(4-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide.
What is the SMILES notation for 3-[2,4-bis(4-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide?
The canonical SMILES for 3-[2,4-bis(4-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide is CC(=Cc1ccc(-c2ccc(O)cc2)cc1-c1ccc(O)cc1)C(=O)N=C(N)N.
What is the InChIKey of 3-[2,4-bis(4-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide?
The InChIKey is MSDCXOYDCUXTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3/c1-14(22(29)26-23(24)25)12-18-3-2-17(15-4-8-19(27)9-5-15)13-21(18)16-6-10-20(28)11-7-16/h2-13,27-28H,1H3,(H4,24,25,26,29).
What are the key properties of 3-[2,4-bis(4-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide?
3-[2,4-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 3-[2,4-bis(4-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide is sourced from PubChem (CID 75628331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).