[2-ethoxy-4-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate

C32H29N3O6 — CID 126226015

IUPAC[2-ethoxy-4-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
SMILESCCOc1cc(C=NNC(=O)c2cccc(NC(=O)c3ccc(C)cc3)c2)ccc1OC(=O)c1ccc(OC)cc1
InChIInChI=1S/C32H29N3O6/c1-4-40-29-18-22(10-17-28(29)41-32(38)24-13-15-27(39-3)16-14-24)20-33-35-31(37)25-6-5-7-26(19-25)34-30(36)23-11-8-21(2)9-12-23/h5-20H,4H2,1-3H3,(H,34,36)(H,35,37)
InChIKeyQPZYMVOMPOYVED-UHFFFAOYSA-N
MW551.60 g/mol
LogP5.64
Rot. Bonds10

About [2-ethoxy-4-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate

[2-ethoxy-4-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate (PubChem CID 126226015) has the molecular formula C32H29N3O6 and a molecular weight of 551.60 g/mol. Its IUPAC name is [2-ethoxy-4-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[2-ethoxy-4-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
PubChem CID126226015
Molecular FormulaC32H29N3O6
Molecular Weight551.60 g/mol
Exact Mass551.21
IUPAC Name[2-ethoxy-4-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
SMILESCCOc1cc(C=NNC(=O)c2cccc(NC(=O)c3ccc(C)cc3)c2)ccc1OC(=O)c1ccc(OC)cc1
InChIInChI=1S/C32H29N3O6/c1-4-40-29-18-22(10-17-28(29)41-32(38)24-13-15-27(39-3)16-14-24)20-33-35-31(37)25-6-5-7-26(19-25)34-30(36)23-11-8-21(2)9-12-23/h5-20H,4H2,1-3H3,(H,34,36)(H,35,37)
InChIKeyQPZYMVOMPOYVED-UHFFFAOYSA-N
XLogP5.64
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.60
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-ethoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 126232851
[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
[4-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate
CID 126225001
[4-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 126226042
[4-[(benzoylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methoxybenzoate
CID 4187043
[2-methoxy-4-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126231109
[2-ethoxy-4-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 5044572
[2-ethoxy-4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 4105053
[2-methoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126231871
[2-ethoxy-4-[(Z)-[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 6028058
[4-[[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate
CID 3763073

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
The IUPAC name of [2-ethoxy-4-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate (CID 126226015) is [2-ethoxy-4-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate.
What is the SMILES notation for [2-ethoxy-4-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
The canonical SMILES for [2-ethoxy-4-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate is CCOc1cc(C=NNC(=O)c2cccc(NC(=O)c3ccc(C)cc3)c2)ccc1OC(=O)c1ccc(OC)cc1.
What is the InChIKey of [2-ethoxy-4-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
The InChIKey is QPZYMVOMPOYVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O6/c1-4-40-29-18-22(10-17-28(29)41-32(38)24-13-15-27(39-3)16-14-24)20-33-35-31(37)25-6-5-7-26(19-25)34-30(36)23-11-8-21(2)9-12-23/h5-20H,4H2,1-3H3,(H,34,36)(H,35,37).
What are the key properties of [2-ethoxy-4-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
[2-ethoxy-4-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate has a molecular weight of 551.60 g/mol, XLogP of 5.64, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 126226015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).