[2-[[[3-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate

C32H26F3N3O7 — CID 126230130

IUPAC[2-[[[3-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2ccccc2C=NNC(=O)c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)cc(OC)c1OC
InChIInChI=1S/C32H26F3N3O7/c1-42-26-16-22(17-27(43-2)28(26)44-3)31(41)45-25-13-5-4-8-21(25)18-36-38-30(40)20-10-7-12-24(15-20)37-29(39)19-9-6-11-23(14-19)32(33,34)35/h4-18H,1-3H3,(H,37,39)(H,38,40)
InChIKeyJJJHYWVQLIYAGF-UHFFFAOYSA-N
MW621.57 g/mol
LogP5.97
Rot. Bonds10

About [2-[[[3-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate

[2-[[[3-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate (PubChem CID 126230130) has the molecular formula C32H26F3N3O7 and a molecular weight of 621.57 g/mol. Its IUPAC name is [2-[[[3-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[2-[[[3-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
PubChem CID126230130
Molecular FormulaC32H26F3N3O7
Molecular Weight621.57 g/mol
Exact Mass621.17
IUPAC Name[2-[[[3-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2ccccc2C=NNC(=O)c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)cc(OC)c1OC
InChIInChI=1S/C32H26F3N3O7/c1-42-26-16-22(17-27(43-2)28(26)44-3)31(41)45-25-13-5-4-8-21(25)18-36-38-30(40)20-10-7-12-24(15-20)37-29(39)19-9-6-11-23(14-19)32(33,34)35/h4-18H,1-3H3,(H,37,39)(H,38,40)
InChIKeyJJJHYWVQLIYAGF-UHFFFAOYSA-N
XLogP5.97
TPSA124.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.57
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126230149
[2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126233949
[2-[[[3-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 126231520
[2-[[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 3104580
[2-[(E)-3-[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126012969
N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 137031731
[2-methoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126231871
[2-[[[3-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 126232569
[4-bromo-2-[[[3-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126223907
[4-[[[3-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate
CID 126230314
[2-[[[3-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126231194
[2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 126233032

Frequently Asked Questions

What is the IUPAC name of [2-[[[3-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [2-[[[3-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate (CID 126230130) is [2-[[[3-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [2-[[[3-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [2-[[[3-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)Oc2ccccc2C=NNC(=O)c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)cc(OC)c1OC.
What is the InChIKey of [2-[[[3-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?
The InChIKey is JJJHYWVQLIYAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F3N3O7/c1-42-26-16-22(17-27(43-2)28(26)44-3)31(41)45-25-13-5-4-8-21(25)18-36-38-30(40)20-10-7-12-24(15-20)37-29(39)19-9-6-11-23(14-19)32(33,34)35/h4-18H,1-3H3,(H,37,39)(H,38,40).
What are the key properties of [2-[[[3-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?
[2-[[[3-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate has a molecular weight of 621.57 g/mol, XLogP of 5.97, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[3-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 126230130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).