[2-ethoxy-4-[[[3-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate

C32H24F3N3O7 — CID 126223917

IUPAC[2-ethoxy-4-[[[3-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
SMILESCCOc1cc(C=NNC(=O)c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)ccc1OC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C32H24F3N3O7/c1-2-42-27-13-19(9-11-26(27)45-31(41)22-10-12-25-28(16-22)44-18-43-25)17-36-38-30(40)21-6-4-8-24(15-21)37-29(39)20-5-3-7-23(14-20)32(33,34)35/h3-17H,2,18H2,1H3,(H,37,39)(H,38,40)
InChIKeyAKCSIHCMUSBUDX-UHFFFAOYSA-N
MW619.55 g/mol
LogP6.07
Rot. Bonds9

About [2-ethoxy-4-[[[3-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate

[2-ethoxy-4-[[[3-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 126223917) has the molecular formula C32H24F3N3O7 and a molecular weight of 619.55 g/mol. Its IUPAC name is [2-ethoxy-4-[[[3-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-ethoxy-4-[[[3-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
PubChem CID126223917
Molecular FormulaC32H24F3N3O7
Molecular Weight619.55 g/mol
Exact Mass619.16
IUPAC Name[2-ethoxy-4-[[[3-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
SMILESCCOc1cc(C=NNC(=O)c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)ccc1OC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C32H24F3N3O7/c1-2-42-27-13-19(9-11-26(27)45-31(41)22-10-12-25-28(16-22)44-18-43-25)17-36-38-30(40)21-6-4-8-24(15-21)37-29(39)20-5-3-7-23(14-20)32(33,34)35/h3-17H,2,18H2,1H3,(H,37,39)(H,38,40)
InChIKeyAKCSIHCMUSBUDX-UHFFFAOYSA-N
XLogP6.07
TPSA124.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.55
LogP ≤ 56.07
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

[4-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate
CID 126225001
[4-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 126232270
[4-[(E)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-bromobenzoate
CID 39451112
[2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 126233032
[4-[(Z)-[(3-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate
CID 6244570
[2-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 126225246
[2-ethoxy-4-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126226015
[2-ethoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 126232851
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide
CID 126180742
[4-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate
CID 126233064
[2-ethoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 126223911
[2-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-4-bromophenyl] 1,3-benzodioxole-5-carboxylate
CID 126224302

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[[[3-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-ethoxy-4-[[[3-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate (CID 126223917) is [2-ethoxy-4-[[[3-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-ethoxy-4-[[[3-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-ethoxy-4-[[[3-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate is CCOc1cc(C=NNC(=O)c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)ccc1OC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of [2-ethoxy-4-[[[3-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is AKCSIHCMUSBUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F3N3O7/c1-2-42-27-13-19(9-11-26(27)45-31(41)22-10-12-25-28(16-22)44-18-43-25)17-36-38-30(40)21-6-4-8-24(15-21)37-29(39)20-5-3-7-23(14-20)32(33,34)35/h3-17H,2,18H2,1H3,(H,37,39)(H,38,40).
What are the key properties of [2-ethoxy-4-[[[3-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?
[2-ethoxy-4-[[[3-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 619.55 g/mol, XLogP of 6.07, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[[[3-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 126223917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).