[4-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate

C33H31N3O8 — CID 124544586

IUPAC[4-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate
SMILESCCOc1cc(/C=N/NC(=O)c2ccc(NC(=O)c3ccccc3)cc2)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C33H31N3O8/c1-5-43-27-17-21(11-16-26(27)44-33(39)24-18-28(40-2)30(42-4)29(19-24)41-3)20-34-36-32(38)23-12-14-25(15-13-23)35-31(37)22-9-7-6-8-10-22/h6-20H,5H2,1-4H3,(H,35,37)(H,36,38)/b34-20+
InChIKeyAZXSSCLYYQAKBG-QXUDOOCXSA-N
MW597.62 g/mol
LogP5.35
Rot. Bonds12

About [4-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate

[4-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate (PubChem CID 124544586) has the molecular formula C33H31N3O8 and a molecular weight of 597.62 g/mol. Its IUPAC name is [4-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[4-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate
PubChem CID124544586
Molecular FormulaC33H31N3O8
Molecular Weight597.62 g/mol
Exact Mass597.21
IUPAC Name[4-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate
SMILESCCOc1cc(/C=N/NC(=O)c2ccc(NC(=O)c3ccccc3)cc2)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C33H31N3O8/c1-5-43-27-17-21(11-16-26(27)44-33(39)24-18-28(40-2)30(42-4)29(19-24)41-3)20-34-36-32(38)23-12-14-25(15-13-23)35-31(37)22-9-7-6-8-10-22/h6-20H,5H2,1-4H3,(H,35,37)(H,36,38)/b34-20+
InChIKeyAZXSSCLYYQAKBG-QXUDOOCXSA-N
XLogP5.35
TPSA133.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.62
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[(Z)-[[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 124540117
[2-ethoxy-4-[(Z)-[(3,4,5-trimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 6129052
[4-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 4255849
[4-[(benzoylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methoxybenzoate
CID 4187043
[2-methoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126231871
[2-ethoxy-4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 4105053
[4-[[[3-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate
CID 126230314
N-[4-[[(Z)-(3,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]-3,4,5-trimethoxybenzamide
CID 6435606
[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
[2-ethoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 126223911
[4-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate
CID 126233064

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [4-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate (CID 124544586) is [4-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [4-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [4-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate is CCOc1cc(/C=N/NC(=O)c2ccc(NC(=O)c3ccccc3)cc2)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of [4-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate?
The InChIKey is AZXSSCLYYQAKBG-QXUDOOCXSA-N. The full InChI is InChI=1S/C33H31N3O8/c1-5-43-27-17-21(11-16-26(27)44-33(39)24-18-28(40-2)30(42-4)29(19-24)41-3)20-34-36-32(38)23-12-14-25(15-13-23)35-31(37)22-9-7-6-8-10-22/h6-20H,5H2,1-4H3,(H,35,37)(H,36,38)/b34-20+.
What are the key properties of [4-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate?
[4-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate has a molecular weight of 597.62 g/mol, XLogP of 5.35, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 124544586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).