N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3,4,5-tris(phenylmethoxy)benzamide

C36H31BrN2O6 — CID 136899957

IUPACN-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3,4,5-tris(phenylmethoxy)benzamide
SMILESCOc1cc(/C=N\NC(=O)c2cc(OCc3ccccc3)c(OCc3ccccc3)c(OCc3ccccc3)c2)cc(Br)c1O
InChIInChI=1S/C36H31BrN2O6/c1-42-31-18-28(17-30(37)34(31)40)21-38-39-36(41)29-19-32(43-22-25-11-5-2-6-12-25)35(45-24-27-15-9-4-10-16-27)33(20-29)44-23-26-13-7-3-8-14-26/h2-21,40H,22-24H2,1H3,(H,39,41)/b38-21-
InChIKeyZMFSUELLKAZATB-GLJXUZQSSA-N
MW667.56 g/mol
LogP7.66
Rot. Bonds13

About N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3,4,5-tris(phenylmethoxy)benzamide

N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3,4,5-tris(phenylmethoxy)benzamide (PubChem CID 136899957) has the molecular formula C36H31BrN2O6 and a molecular weight of 667.56 g/mol. Its IUPAC name is N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3,4,5-tris(phenylmethoxy)benzamide.

Molecular Properties

Compound NameN-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3,4,5-tris(phenylmethoxy)benzamide
PubChem CID136899957
Molecular FormulaC36H31BrN2O6
Molecular Weight667.56 g/mol
Exact Mass666.14
IUPAC NameN-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3,4,5-tris(phenylmethoxy)benzamide
SMILESCOc1cc(/C=N\NC(=O)c2cc(OCc3ccccc3)c(OCc3ccccc3)c(OCc3ccccc3)c2)cc(Br)c1O
InChIInChI=1S/C36H31BrN2O6/c1-42-31-18-28(17-30(37)34(31)40)21-38-39-36(41)29-19-32(43-22-25-11-5-2-6-12-25)35(45-24-27-15-9-4-10-16-27)33(20-29)44-23-26-13-7-3-8-14-26/h2-21,40H,22-24H2,1H3,(H,39,41)/b38-21-
InChIKeyZMFSUELLKAZATB-GLJXUZQSSA-N
XLogP7.66
TPSA98.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.56
LogP ≤ 57.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 92851172
N-[(E)-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126312478
N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-methoxybenzamide
CID 96883251
N-(benzylideneamino)-3,4,5-tris(phenylmethoxy)benzamide
CID 4523906
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-phenylmethoxybenzamide
CID 19657742
N-[(Z)-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 29148647
N-[(E)-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126324707
3,4,5-trimethoxy-N-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]benzamide
CID 42991313
N-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126324272
3,5-dibromo-N-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-hydroxybenzamide
CID 3448520
N-[(E)-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126331175
2-amino-N-[(Z)-(3,5-dimethoxy-4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 110512033

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3,4,5-tris(phenylmethoxy)benzamide?
The IUPAC name of N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3,4,5-tris(phenylmethoxy)benzamide (CID 136899957) is N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3,4,5-tris(phenylmethoxy)benzamide.
What is the SMILES notation for N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3,4,5-tris(phenylmethoxy)benzamide?
The canonical SMILES for N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3,4,5-tris(phenylmethoxy)benzamide is COc1cc(/C=N\NC(=O)c2cc(OCc3ccccc3)c(OCc3ccccc3)c(OCc3ccccc3)c2)cc(Br)c1O.
What is the InChIKey of N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3,4,5-tris(phenylmethoxy)benzamide?
The InChIKey is ZMFSUELLKAZATB-GLJXUZQSSA-N. The full InChI is InChI=1S/C36H31BrN2O6/c1-42-31-18-28(17-30(37)34(31)40)21-38-39-36(41)29-19-32(43-22-25-11-5-2-6-12-25)35(45-24-27-15-9-4-10-16-27)33(20-29)44-23-26-13-7-3-8-14-26/h2-21,40H,22-24H2,1H3,(H,39,41)/b38-21-.
What are the key properties of N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3,4,5-tris(phenylmethoxy)benzamide?
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3,4,5-tris(phenylmethoxy)benzamide has a molecular weight of 667.56 g/mol, XLogP of 7.66, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3,4,5-tris(phenylmethoxy)benzamide is sourced from PubChem (CID 136899957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).