(E)-3-[2-(4-hydroxyanilino)-3-pyridinyl]-1-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]prop-2-en-1-one

C26H22N4O3 — CID 118000101

About (E)-3-[2-(4-hydroxyanilino)-3-pyridinyl]-1-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]prop-2-en-1-one

(E)-3-[2-(4-hydroxyanilino)-3-pyridinyl]-1-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]prop-2-en-1-one (PubChem CID 118000101) has the molecular formula C26H22N4O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is (E)-3-[2-(4-hydroxyanilino)-3-pyridinyl]-1-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[2-(4-hydroxyanilino)-3-pyridinyl]-1-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]prop-2-en-1-one
• PubChem CID: 118000101
• Molecular Formula: C26H22N4O3
• Molecular Weight: 438.49 g/mol
• Exact Mass: 438.17
• IUPAC Name: (E)-3-[2-(4-hydroxyanilino)-3-pyridinyl]-1-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]prop-2-en-1-one
• SMILES: O=C(/C=C/c1cccnc1Nc1ccc(O)cc1)c1cccnc1Nc1ccc(CO)cc1
• InChI: InChI=1S/C26H22N4O3/c31-17-18-5-8-20(9-6-18)30-26-23(4-2-16-28-26)24(33)14-7-19-3-1-15-27-25(19)29-21-10-12-22(32)13-11-21/h1-16,31-32H,17H2,(H,27,29)(H,28,30)/b14-7+
• InChIKey: JDKUAQDOVUHLNM-VGOFMYFVSA-N
• XLogP: 5.06
• TPSA: 107.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.49
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(4-hydroxyanilino)-3-pyridinyl]-1-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]prop-2-en-1-one?

The IUPAC name of (E)-3-[2-(4-hydroxyanilino)-3-pyridinyl]-1-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]prop-2-en-1-one (CID 118000101) is (E)-3-[2-(4-hydroxyanilino)-3-pyridinyl]-1-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-[2-(4-hydroxyanilino)-3-pyridinyl]-1-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]prop-2-en-1-one?

The canonical SMILES for (E)-3-[2-(4-hydroxyanilino)-3-pyridinyl]-1-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]prop-2-en-1-one is O=C(/C=C/c1cccnc1Nc1ccc(O)cc1)c1cccnc1Nc1ccc(CO)cc1.

What is the InChIKey of (E)-3-[2-(4-hydroxyanilino)-3-pyridinyl]-1-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]prop-2-en-1-one?

The InChIKey is JDKUAQDOVUHLNM-VGOFMYFVSA-N. The full InChI is InChI=1S/C26H22N4O3/c31-17-18-5-8-20(9-6-18)30-26-23(4-2-16-28-26)24(33)14-7-19-3-1-15-27-25(19)29-21-10-12-22(32)13-11-21/h1-16,31-32H,17H2,(H,27,29)(H,28,30)/b14-7+.

What are the key properties of (E)-3-[2-(4-hydroxyanilino)-3-pyridinyl]-1-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]prop-2-en-1-one?

(E)-3-[2-(4-hydroxyanilino)-3-pyridinyl]-1-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]prop-2-en-1-one has a molecular weight of 438.49 g/mol, XLogP of 5.06, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-(4-hydroxyanilino)-3-pyridinyl]-1-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]prop-2-en-1-one is sourced from PubChem (CID 118000101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).