2-[5-[2-hydroxy-3-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenyl]pentyl]-6-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol

C37H40N4O4 — CID 140514240

IUPAC2-[5-[2-hydroxy-3-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenyl]pentyl]-6-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol
SMILESOc1ccccc1/C=N/CC/N=C/c1cccc(CCCCCc2cccc(/C=N/CC/N=C/c3ccccc3O)c2O)c1O
InChIInChI=1S/C37H40N4O4/c42-34-18-6-4-12-30(34)24-38-20-22-40-26-32-16-8-14-28(36(32)44)10-2-1-3-11-29-15-9-17-33(37(29)45)27-41-23-21-39-25-31-13-5-7-19-35(31)43/h4-9,12-19,24-27,42-45H,1-3,10-11,20-23H2/b38-24+,39-25+,40-26+,41-27+
InChIKeyNUJRKKAFGNJATL-ZRGSSYPDSA-N
MW604.75 g/mol
LogP6.54
Rot. Bonds16

About 2-[5-[2-hydroxy-3-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenyl]pentyl]-6-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol

2-[5-[2-hydroxy-3-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenyl]pentyl]-6-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol (PubChem CID 140514240) has the molecular formula C37H40N4O4 and a molecular weight of 604.75 g/mol. Its IUPAC name is 2-[5-[2-hydroxy-3-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenyl]pentyl]-6-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol.

Molecular Properties

Compound Name2-[5-[2-hydroxy-3-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenyl]pentyl]-6-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol
PubChem CID140514240
Molecular FormulaC37H40N4O4
Molecular Weight604.75 g/mol
Exact Mass604.30
IUPAC Name2-[5-[2-hydroxy-3-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenyl]pentyl]-6-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol
SMILESOc1ccccc1/C=N/CC/N=C/c1cccc(CCCCCc2cccc(/C=N/CC/N=C/c3ccccc3O)c2O)c1O
InChIInChI=1S/C37H40N4O4/c42-34-18-6-4-12-30(34)24-38-20-22-40-26-32-16-8-14-28(36(32)44)10-2-1-3-11-29-15-9-17-33(37(29)45)27-41-23-21-39-25-31-13-5-7-19-35(31)43/h4-9,12-19,24-27,42-45H,1-3,10-11,20-23H2/b38-24+,39-25+,40-26+,41-27+
InChIKeyNUJRKKAFGNJATL-ZRGSSYPDSA-N
XLogP6.54
TPSA130.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.75
LogP ≤ 56.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-hydroxy-3-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenyl]pentyl]-6-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol?
The IUPAC name of 2-[5-[2-hydroxy-3-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenyl]pentyl]-6-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol (CID 140514240) is 2-[5-[2-hydroxy-3-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenyl]pentyl]-6-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol.
What is the SMILES notation for 2-[5-[2-hydroxy-3-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenyl]pentyl]-6-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol?
The canonical SMILES for 2-[5-[2-hydroxy-3-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenyl]pentyl]-6-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol is Oc1ccccc1/C=N/CC/N=C/c1cccc(CCCCCc2cccc(/C=N/CC/N=C/c3ccccc3O)c2O)c1O.
What is the InChIKey of 2-[5-[2-hydroxy-3-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenyl]pentyl]-6-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol?
The InChIKey is NUJRKKAFGNJATL-ZRGSSYPDSA-N. The full InChI is InChI=1S/C37H40N4O4/c42-34-18-6-4-12-30(34)24-38-20-22-40-26-32-16-8-14-28(36(32)44)10-2-1-3-11-29-15-9-17-33(37(29)45)27-41-23-21-39-25-31-13-5-7-19-35(31)43/h4-9,12-19,24-27,42-45H,1-3,10-11,20-23H2/b38-24+,39-25+,40-26+,41-27+.
What are the key properties of 2-[5-[2-hydroxy-3-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenyl]pentyl]-6-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol?
2-[5-[2-hydroxy-3-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenyl]pentyl]-6-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol has a molecular weight of 604.75 g/mol, XLogP of 6.54, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-hydroxy-3-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenyl]pentyl]-6-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol is sourced from PubChem (CID 140514240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).