2-[1,2-bis[(6-chloro-3-pyridinyl)methylideneamino]-2-(2-hydroxyphenyl)ethyl]phenol

C26H20Cl2N4O2 — CID 58006809

IUPAC2-[1,2-bis[(6-chloro-3-pyridinyl)methylideneamino]-2-(2-hydroxyphenyl)ethyl]phenol
SMILESOc1ccccc1C(/N=C/c1ccc(Cl)nc1)C(/N=C/c1ccc(Cl)nc1)c1ccccc1O
InChIInChI=1S/C26H20Cl2N4O2/c27-23-11-9-17(13-29-23)15-31-25(19-5-1-3-7-21(19)33)26(20-6-2-4-8-22(20)34)32-16-18-10-12-24(28)30-14-18/h1-16,25-26,33-34H/b31-15+,32-16+
InChIKeyKRXQYRYLTOVPSA-IHXWQEJPSA-N
MW491.38 g/mol
LogP6.22
Rot. Bonds7

About 2-[1,2-bis[(6-chloro-3-pyridinyl)methylideneamino]-2-(2-hydroxyphenyl)ethyl]phenol

2-[1,2-bis[(6-chloro-3-pyridinyl)methylideneamino]-2-(2-hydroxyphenyl)ethyl]phenol (PubChem CID 58006809) has the molecular formula C26H20Cl2N4O2 and a molecular weight of 491.38 g/mol. Its IUPAC name is 2-[1,2-bis[(6-chloro-3-pyridinyl)methylideneamino]-2-(2-hydroxyphenyl)ethyl]phenol.

Molecular Properties

Compound Name2-[1,2-bis[(6-chloro-3-pyridinyl)methylideneamino]-2-(2-hydroxyphenyl)ethyl]phenol
PubChem CID58006809
Molecular FormulaC26H20Cl2N4O2
Molecular Weight491.38 g/mol
Exact Mass490.10
IUPAC Name2-[1,2-bis[(6-chloro-3-pyridinyl)methylideneamino]-2-(2-hydroxyphenyl)ethyl]phenol
SMILESOc1ccccc1C(/N=C/c1ccc(Cl)nc1)C(/N=C/c1ccc(Cl)nc1)c1ccccc1O
InChIInChI=1S/C26H20Cl2N4O2/c27-23-11-9-17(13-29-23)15-31-25(19-5-1-3-7-21(19)33)26(20-6-2-4-8-22(20)34)32-16-18-10-12-24(28)30-14-18/h1-16,25-26,33-34H/b31-15+,32-16+
InChIKeyKRXQYRYLTOVPSA-IHXWQEJPSA-N
XLogP6.22
TPSA90.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.38
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1,2-bis[(6-chloro-3-pyridinyl)methylideneamino]-2-(2-hydroxyphenyl)ethyl]phenol?
The IUPAC name of 2-[1,2-bis[(6-chloro-3-pyridinyl)methylideneamino]-2-(2-hydroxyphenyl)ethyl]phenol (CID 58006809) is 2-[1,2-bis[(6-chloro-3-pyridinyl)methylideneamino]-2-(2-hydroxyphenyl)ethyl]phenol.
What is the SMILES notation for 2-[1,2-bis[(6-chloro-3-pyridinyl)methylideneamino]-2-(2-hydroxyphenyl)ethyl]phenol?
The canonical SMILES for 2-[1,2-bis[(6-chloro-3-pyridinyl)methylideneamino]-2-(2-hydroxyphenyl)ethyl]phenol is Oc1ccccc1C(/N=C/c1ccc(Cl)nc1)C(/N=C/c1ccc(Cl)nc1)c1ccccc1O.
What is the InChIKey of 2-[1,2-bis[(6-chloro-3-pyridinyl)methylideneamino]-2-(2-hydroxyphenyl)ethyl]phenol?
The InChIKey is KRXQYRYLTOVPSA-IHXWQEJPSA-N. The full InChI is InChI=1S/C26H20Cl2N4O2/c27-23-11-9-17(13-29-23)15-31-25(19-5-1-3-7-21(19)33)26(20-6-2-4-8-22(20)34)32-16-18-10-12-24(28)30-14-18/h1-16,25-26,33-34H/b31-15+,32-16+.
What are the key properties of 2-[1,2-bis[(6-chloro-3-pyridinyl)methylideneamino]-2-(2-hydroxyphenyl)ethyl]phenol?
2-[1,2-bis[(6-chloro-3-pyridinyl)methylideneamino]-2-(2-hydroxyphenyl)ethyl]phenol has a molecular weight of 491.38 g/mol, XLogP of 6.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,2-bis[(6-chloro-3-pyridinyl)methylideneamino]-2-(2-hydroxyphenyl)ethyl]phenol is sourced from PubChem (CID 58006809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).