2-[(1R,2S)-2-(2-hydroxyphenyl)-1,2-bis[(4-methoxy-2,6-dimethylphenyl)methylideneamino]ethyl]phenol

C34H36N2O4 — CID 70347590

IUPAC2-[(1R,2S)-2-(2-hydroxyphenyl)-1,2-bis[(4-methoxy-2,6-dimethylphenyl)methylideneamino]ethyl]phenol
SMILESCOc1cc(C)c(/C=N/[C@H](c2ccccc2O)[C@@H](/N=C/c2c(C)cc(OC)cc2C)c2ccccc2O)c(C)c1
InChIInChI=1S/C34H36N2O4/c1-21-15-25(39-5)16-22(2)29(21)19-35-33(27-11-7-9-13-31(27)37)34(28-12-8-10-14-32(28)38)36-20-30-23(3)17-26(40-6)18-24(30)4/h7-20,33-34,37-38H,1-6H3/b35-19+,36-20+/t33-,34+
InChIKeyZZYRBEBGOZHGCU-GQMWGCRUSA-N
MW536.67 g/mol
LogP7.37
Rot. Bonds9

About 2-[(1R,2S)-2-(2-hydroxyphenyl)-1,2-bis[(4-methoxy-2,6-dimethylphenyl)methylideneamino]ethyl]phenol

2-[(1R,2S)-2-(2-hydroxyphenyl)-1,2-bis[(4-methoxy-2,6-dimethylphenyl)methylideneamino]ethyl]phenol (PubChem CID 70347590) has the molecular formula C34H36N2O4 and a molecular weight of 536.67 g/mol. Its IUPAC name is 2-[(1R,2S)-2-(2-hydroxyphenyl)-1,2-bis[(4-methoxy-2,6-dimethylphenyl)methylideneamino]ethyl]phenol.

Molecular Properties

Compound Name2-[(1R,2S)-2-(2-hydroxyphenyl)-1,2-bis[(4-methoxy-2,6-dimethylphenyl)methylideneamino]ethyl]phenol
PubChem CID70347590
Molecular FormulaC34H36N2O4
Molecular Weight536.67 g/mol
Exact Mass536.27
IUPAC Name2-[(1R,2S)-2-(2-hydroxyphenyl)-1,2-bis[(4-methoxy-2,6-dimethylphenyl)methylideneamino]ethyl]phenol
SMILESCOc1cc(C)c(/C=N/[C@H](c2ccccc2O)[C@@H](/N=C/c2c(C)cc(OC)cc2C)c2ccccc2O)c(C)c1
InChIInChI=1S/C34H36N2O4/c1-21-15-25(39-5)16-22(2)29(21)19-35-33(27-11-7-9-13-31(27)37)34(28-12-8-10-14-32(28)38)36-20-30-23(3)17-26(40-6)18-24(30)4/h7-20,33-34,37-38H,1-6H3/b35-19+,36-20+/t33-,34+
InChIKeyZZYRBEBGOZHGCU-GQMWGCRUSA-N
XLogP7.37
TPSA83.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.67
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

cobalt;2-[[(1S,2R)-2-[(2-hydroxyphenyl)methylideneamino]-1,2-bis(2-methoxyphenyl)ethyl]iminomethyl]phenol
CID 135440453
2-hydroxy-4-methoxy-6-methylbenzaldehyde
CID 596815
2-(2-hydroxyethyliminomethyl)-5-methoxy-3-methylphenol
CID 176997824
(E)-N-(2-butan-2-ylphenyl)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enamide
CID 84552099
N-[1-(2-chlorophenyl)ethyl]-1-(2,4,6-trimethylphenyl)methanimine
CID 22483401
2-methanehydrazonoyl-4-methoxy-6-methylphenol
CID 168529679
2-[[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-hydroxymethyl]phenol
CID 123691601
2-[1-(4-methoxyphenyl)ethyliminomethyl]phenol
CID 135629555
2-(benzyliminomethyl)-5-methoxy-3-propan-2-ylphenol
CID 176997872
4-methoxy-2-[[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]iminomethyl]phenol
CID 135828952
2-[1-(3-methoxy-N-methylanilino)ethyl]phenol
CID 82982610
3-ethyl-5-methoxy-2-(propan-2-yliminomethyl)phenol
CID 176997876

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-2-(2-hydroxyphenyl)-1,2-bis[(4-methoxy-2,6-dimethylphenyl)methylideneamino]ethyl]phenol?
The IUPAC name of 2-[(1R,2S)-2-(2-hydroxyphenyl)-1,2-bis[(4-methoxy-2,6-dimethylphenyl)methylideneamino]ethyl]phenol (CID 70347590) is 2-[(1R,2S)-2-(2-hydroxyphenyl)-1,2-bis[(4-methoxy-2,6-dimethylphenyl)methylideneamino]ethyl]phenol.
What is the SMILES notation for 2-[(1R,2S)-2-(2-hydroxyphenyl)-1,2-bis[(4-methoxy-2,6-dimethylphenyl)methylideneamino]ethyl]phenol?
The canonical SMILES for 2-[(1R,2S)-2-(2-hydroxyphenyl)-1,2-bis[(4-methoxy-2,6-dimethylphenyl)methylideneamino]ethyl]phenol is COc1cc(C)c(/C=N/[C@H](c2ccccc2O)[C@@H](/N=C/c2c(C)cc(OC)cc2C)c2ccccc2O)c(C)c1.
What is the InChIKey of 2-[(1R,2S)-2-(2-hydroxyphenyl)-1,2-bis[(4-methoxy-2,6-dimethylphenyl)methylideneamino]ethyl]phenol?
The InChIKey is ZZYRBEBGOZHGCU-GQMWGCRUSA-N. The full InChI is InChI=1S/C34H36N2O4/c1-21-15-25(39-5)16-22(2)29(21)19-35-33(27-11-7-9-13-31(27)37)34(28-12-8-10-14-32(28)38)36-20-30-23(3)17-26(40-6)18-24(30)4/h7-20,33-34,37-38H,1-6H3/b35-19+,36-20+/t33-,34+.
What are the key properties of 2-[(1R,2S)-2-(2-hydroxyphenyl)-1,2-bis[(4-methoxy-2,6-dimethylphenyl)methylideneamino]ethyl]phenol?
2-[(1R,2S)-2-(2-hydroxyphenyl)-1,2-bis[(4-methoxy-2,6-dimethylphenyl)methylideneamino]ethyl]phenol has a molecular weight of 536.67 g/mol, XLogP of 7.37, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-2-(2-hydroxyphenyl)-1,2-bis[(4-methoxy-2,6-dimethylphenyl)methylideneamino]ethyl]phenol is sourced from PubChem (CID 70347590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).