2-[[(1R,2S)-1,2-bis(3-hydroxyphenyl)-2-[(2-hydroxyphenyl)methylideneamino]ethyl]iminomethyl]phenol

C28H24N2O4 — CID 135431645

IUPAC2-[[(1R,2S)-1,2-bis(3-hydroxyphenyl)-2-[(2-hydroxyphenyl)methylideneamino]ethyl]iminomethyl]phenol
SMILESOc1cccc([C@@H](/N=C/c2ccccc2O)[C@@H](/N=C/c2ccccc2O)c2cccc(O)c2)c1
InChIInChI=1S/C28H24N2O4/c31-23-11-5-9-19(15-23)27(29-17-21-7-1-3-13-25(21)33)28(20-10-6-12-24(32)16-20)30-18-22-8-2-4-14-26(22)34/h1-18,27-28,31-34H/b29-17+,30-18+/t27-,28+
InChIKeyOXYGSVSCEXWICK-JUDLYGPSSA-N
MW452.51 g/mol
LogP5.53
Rot. Bonds7

About 2-[[(1R,2S)-1,2-bis(3-hydroxyphenyl)-2-[(2-hydroxyphenyl)methylideneamino]ethyl]iminomethyl]phenol

2-[[(1R,2S)-1,2-bis(3-hydroxyphenyl)-2-[(2-hydroxyphenyl)methylideneamino]ethyl]iminomethyl]phenol (PubChem CID 135431645) has the molecular formula C28H24N2O4 and a molecular weight of 452.51 g/mol. Its IUPAC name is 2-[[(1R,2S)-1,2-bis(3-hydroxyphenyl)-2-[(2-hydroxyphenyl)methylideneamino]ethyl]iminomethyl]phenol.

Molecular Properties

Compound Name2-[[(1R,2S)-1,2-bis(3-hydroxyphenyl)-2-[(2-hydroxyphenyl)methylideneamino]ethyl]iminomethyl]phenol
PubChem CID135431645
Molecular FormulaC28H24N2O4
Molecular Weight452.51 g/mol
Exact Mass452.17
IUPAC Name2-[[(1R,2S)-1,2-bis(3-hydroxyphenyl)-2-[(2-hydroxyphenyl)methylideneamino]ethyl]iminomethyl]phenol
SMILESOc1cccc([C@@H](/N=C/c2ccccc2O)[C@@H](/N=C/c2ccccc2O)c2cccc(O)c2)c1
InChIInChI=1S/C28H24N2O4/c31-23-11-5-9-19(15-23)27(29-17-21-7-1-3-13-25(21)33)28(20-10-6-12-24(32)16-20)30-18-22-8-2-4-14-26(22)34/h1-18,27-28,31-34H/b29-17+,30-18+/t27-,28+
InChIKeyOXYGSVSCEXWICK-JUDLYGPSSA-N
XLogP5.53
TPSA105.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.51
LogP ≤ 55.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-1,2-bis(3-hydroxyphenyl)-2-[(2-hydroxyphenyl)methylideneamino]ethyl]iminomethyl]phenol?
The IUPAC name of 2-[[(1R,2S)-1,2-bis(3-hydroxyphenyl)-2-[(2-hydroxyphenyl)methylideneamino]ethyl]iminomethyl]phenol (CID 135431645) is 2-[[(1R,2S)-1,2-bis(3-hydroxyphenyl)-2-[(2-hydroxyphenyl)methylideneamino]ethyl]iminomethyl]phenol.
What is the SMILES notation for 2-[[(1R,2S)-1,2-bis(3-hydroxyphenyl)-2-[(2-hydroxyphenyl)methylideneamino]ethyl]iminomethyl]phenol?
The canonical SMILES for 2-[[(1R,2S)-1,2-bis(3-hydroxyphenyl)-2-[(2-hydroxyphenyl)methylideneamino]ethyl]iminomethyl]phenol is Oc1cccc([C@@H](/N=C/c2ccccc2O)[C@@H](/N=C/c2ccccc2O)c2cccc(O)c2)c1.
What is the InChIKey of 2-[[(1R,2S)-1,2-bis(3-hydroxyphenyl)-2-[(2-hydroxyphenyl)methylideneamino]ethyl]iminomethyl]phenol?
The InChIKey is OXYGSVSCEXWICK-JUDLYGPSSA-N. The full InChI is InChI=1S/C28H24N2O4/c31-23-11-5-9-19(15-23)27(29-17-21-7-1-3-13-25(21)33)28(20-10-6-12-24(32)16-20)30-18-22-8-2-4-14-26(22)34/h1-18,27-28,31-34H/b29-17+,30-18+/t27-,28+.
What are the key properties of 2-[[(1R,2S)-1,2-bis(3-hydroxyphenyl)-2-[(2-hydroxyphenyl)methylideneamino]ethyl]iminomethyl]phenol?
2-[[(1R,2S)-1,2-bis(3-hydroxyphenyl)-2-[(2-hydroxyphenyl)methylideneamino]ethyl]iminomethyl]phenol has a molecular weight of 452.51 g/mol, XLogP of 5.53, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S)-1,2-bis(3-hydroxyphenyl)-2-[(2-hydroxyphenyl)methylideneamino]ethyl]iminomethyl]phenol is sourced from PubChem (CID 135431645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).