2-[2-hydroxy-3-methoxy-5-[(E)-(phthalazin-1-ylhydrazinylidene)methyl]phenyl]-6-methoxy-4-[(E)-(phthalazin-1-ylhydrazinylidene)methyl]phenol;dihydrochloride

C32H28Cl2N8O4 — CID 135939746

IUPAC2-[2-hydroxy-3-methoxy-5-[(E)-(phthalazin-1-ylhydrazinylidene)methyl]phenyl]-6-methoxy-4-[(E)-(phthalazin-1-ylhydrazinylidene)methyl]phenol;dihydrochloride
SMILESCOc1cc(/C=N/Nc2nncc3ccccc23)cc(-c2cc(/C=N/Nc3nncc4ccccc34)cc(OC)c2O)c1O.Cl.Cl
InChIInChI=1S/C32H26N8O4.2ClH/c1-43-27-13-19(15-33-37-31-23-9-5-3-7-21(23)17-35-39-31)11-25(29(27)41)26-12-20(14-28(44-2)30(26)42)16-34-38-32-24-10-6-4-8-22(24)18-36-40-32;;/h3-18,41-42H,1-2H3,(H,37,39)(H,38,40);2*1H/b33-15+,34-16+;;
InChIKeyTVRILMAFRCCBNM-RMJUESKBSA-N
MW659.53 g/mol
LogP6.40
Rot. Bonds9

About 2-[2-hydroxy-3-methoxy-5-[(E)-(phthalazin-1-ylhydrazinylidene)methyl]phenyl]-6-methoxy-4-[(E)-(phthalazin-1-ylhydrazinylidene)methyl]phenol;dihydrochloride

2-[2-hydroxy-3-methoxy-5-[(E)-(phthalazin-1-ylhydrazinylidene)methyl]phenyl]-6-methoxy-4-[(E)-(phthalazin-1-ylhydrazinylidene)methyl]phenol;dihydrochloride (PubChem CID 135939746) has the molecular formula C32H28Cl2N8O4 and a molecular weight of 659.53 g/mol. Its IUPAC name is 2-[2-hydroxy-3-methoxy-5-[(E)-(phthalazin-1-ylhydrazinylidene)methyl]phenyl]-6-methoxy-4-[(E)-(phthalazin-1-ylhydrazinylidene)methyl]phenol;dihydrochloride.

Molecular Properties

Compound Name2-[2-hydroxy-3-methoxy-5-[(E)-(phthalazin-1-ylhydrazinylidene)methyl]phenyl]-6-methoxy-4-[(E)-(phthalazin-1-ylhydrazinylidene)methyl]phenol;dihydrochloride
PubChem CID135939746
Molecular FormulaC32H28Cl2N8O4
Molecular Weight659.53 g/mol
Exact Mass658.16
IUPAC Name2-[2-hydroxy-3-methoxy-5-[(E)-(phthalazin-1-ylhydrazinylidene)methyl]phenyl]-6-methoxy-4-[(E)-(phthalazin-1-ylhydrazinylidene)methyl]phenol;dihydrochloride
SMILESCOc1cc(/C=N/Nc2nncc3ccccc23)cc(-c2cc(/C=N/Nc3nncc4ccccc34)cc(OC)c2O)c1O.Cl.Cl
InChIInChI=1S/C32H26N8O4.2ClH/c1-43-27-13-19(15-33-37-31-23-9-5-3-7-21(23)17-35-39-31)11-25(29(27)41)26-12-20(14-28(44-2)30(26)42)16-34-38-32-24-10-6-4-8-22(24)18-36-40-32;;/h3-18,41-42H,1-2H3,(H,37,39)(H,38,40);2*1H/b33-15+,34-16+;;
InChIKeyTVRILMAFRCCBNM-RMJUESKBSA-N
XLogP6.40
TPSA159.26 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500659.53
LogP ≤ 56.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3,4,5-trimethoxyphenyl)methylideneamino]phthalazin-1-amine
CID 6828163
4-[(E)-2-diethoxyphosphorylethenyl]-2-[2-hydroxy-3-methoxy-5-[(E)-(phthalazin-1-ylhydrazinylidene)methyl]phenyl]-6-methoxyphenol
CID 135939745
2-methoxy-5-[(phthalazin-1-ylhydrazinylidene)methyl]phenol
CID 6799193
N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]phthalazin-1-amine
CID 6413560
N-[(3-methoxyphenyl)methylideneamino]phthalazin-1-amine
CID 6831939
N-[(2,3-dimethoxyphenyl)methylideneamino]phthalazin-1-amine
CID 6812902
[2-methoxy-4-[(phthalazin-1-ylhydrazinylidene)methyl]phenyl] 4-fluorobenzoate
CID 6788421
5-[(phthalazin-1-ylhydrazinylidene)methyl]benzene-1,2,4-triol
CID 140599283
2,3-dimethoxy-6-[(phthalazin-1-ylhydrazinylidene)methyl]benzoic acid
CID 6795285
2,3-dimethoxy-6-[(Z)-(phthalazin-1-ylhydrazinylidene)methyl]benzoic acid
CID 6412287
N-[(Z)-(4-chlorophenyl)methylideneamino]phthalazin-1-amine
CID 6111828
N-[(Z)-(3-phenoxyphenyl)methylideneamino]phthalazin-1-amine
CID 6411688

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-3-methoxy-5-[(E)-(phthalazin-1-ylhydrazinylidene)methyl]phenyl]-6-methoxy-4-[(E)-(phthalazin-1-ylhydrazinylidene)methyl]phenol;dihydrochloride?
The IUPAC name of 2-[2-hydroxy-3-methoxy-5-[(E)-(phthalazin-1-ylhydrazinylidene)methyl]phenyl]-6-methoxy-4-[(E)-(phthalazin-1-ylhydrazinylidene)methyl]phenol;dihydrochloride (CID 135939746) is 2-[2-hydroxy-3-methoxy-5-[(E)-(phthalazin-1-ylhydrazinylidene)methyl]phenyl]-6-methoxy-4-[(E)-(phthalazin-1-ylhydrazinylidene)methyl]phenol;dihydrochloride.
What is the SMILES notation for 2-[2-hydroxy-3-methoxy-5-[(E)-(phthalazin-1-ylhydrazinylidene)methyl]phenyl]-6-methoxy-4-[(E)-(phthalazin-1-ylhydrazinylidene)methyl]phenol;dihydrochloride?
The canonical SMILES for 2-[2-hydroxy-3-methoxy-5-[(E)-(phthalazin-1-ylhydrazinylidene)methyl]phenyl]-6-methoxy-4-[(E)-(phthalazin-1-ylhydrazinylidene)methyl]phenol;dihydrochloride is COc1cc(/C=N/Nc2nncc3ccccc23)cc(-c2cc(/C=N/Nc3nncc4ccccc34)cc(OC)c2O)c1O.Cl.Cl.
What is the InChIKey of 2-[2-hydroxy-3-methoxy-5-[(E)-(phthalazin-1-ylhydrazinylidene)methyl]phenyl]-6-methoxy-4-[(E)-(phthalazin-1-ylhydrazinylidene)methyl]phenol;dihydrochloride?
The InChIKey is TVRILMAFRCCBNM-RMJUESKBSA-N. The full InChI is InChI=1S/C32H26N8O4.2ClH/c1-43-27-13-19(15-33-37-31-23-9-5-3-7-21(23)17-35-39-31)11-25(29(27)41)26-12-20(14-28(44-2)30(26)42)16-34-38-32-24-10-6-4-8-22(24)18-36-40-32;;/h3-18,41-42H,1-2H3,(H,37,39)(H,38,40);2*1H/b33-15+,34-16+;;.
What are the key properties of 2-[2-hydroxy-3-methoxy-5-[(E)-(phthalazin-1-ylhydrazinylidene)methyl]phenyl]-6-methoxy-4-[(E)-(phthalazin-1-ylhydrazinylidene)methyl]phenol;dihydrochloride?
2-[2-hydroxy-3-methoxy-5-[(E)-(phthalazin-1-ylhydrazinylidene)methyl]phenyl]-6-methoxy-4-[(E)-(phthalazin-1-ylhydrazinylidene)methyl]phenol;dihydrochloride has a molecular weight of 659.53 g/mol, XLogP of 6.40, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-3-methoxy-5-[(E)-(phthalazin-1-ylhydrazinylidene)methyl]phenyl]-6-methoxy-4-[(E)-(phthalazin-1-ylhydrazinylidene)methyl]phenol;dihydrochloride is sourced from PubChem (CID 135939746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).