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

C26H22N4O3 — CID 118000101

IUPAC(E)-3-[2-(4-hydroxyanilino)-3-pyridinyl]-1-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccnc1Nc1ccc(O)cc1)c1cccnc1Nc1ccc(CO)cc1
InChIInChI=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+
InChIKeyJDKUAQDOVUHLNM-VGOFMYFVSA-N
MW438.49 g/mol
LogP5.06
Rot. Bonds8

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 CID118000101
Molecular FormulaC26H22N4O3
Molecular Weight438.49 g/mol
Exact Mass438.17
IUPAC Name(E)-3-[2-(4-hydroxyanilino)-3-pyridinyl]-1-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccnc1Nc1ccc(O)cc1)c1cccnc1Nc1ccc(CO)cc1
InChIInChI=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+
InChIKeyJDKUAQDOVUHLNM-VGOFMYFVSA-N
XLogP5.06
TPSA107.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.49
LogP ≤ 55.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', '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-(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).