[2-[[[3-[2-[[2-(4-methoxybenzoyl)oxyphenyl]methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate

C33H28N4O8 — CID 4604297

IUPAC[2-[[[3-[2-[[2-(4-methoxybenzoyl)oxyphenyl]methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccccc2C=NNC(=O)CC(=O)NN=Cc2ccccc2OC(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C33H28N4O8/c1-42-26-15-11-22(12-16-26)32(40)44-28-9-5-3-7-24(28)20-34-36-30(38)19-31(39)37-35-21-25-8-4-6-10-29(25)45-33(41)23-13-17-27(43-2)18-14-23/h3-18,20-21H,19H2,1-2H3,(H,36,38)(H,37,39)
InChIKeyITQYQSWCTGIONZ-UHFFFAOYSA-N
MW608.61 g/mol
LogP4.13
Rot. Bonds12

About [2-[[[3-[2-[[2-(4-methoxybenzoyl)oxyphenyl]methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate

[2-[[[3-[2-[[2-(4-methoxybenzoyl)oxyphenyl]methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate (PubChem CID 4604297) has the molecular formula C33H28N4O8 and a molecular weight of 608.61 g/mol. Its IUPAC name is [2-[[[3-[2-[[2-(4-methoxybenzoyl)oxyphenyl]methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[2-[[[3-[2-[[2-(4-methoxybenzoyl)oxyphenyl]methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
PubChem CID4604297
Molecular FormulaC33H28N4O8
Molecular Weight608.61 g/mol
Exact Mass608.19
IUPAC Name[2-[[[3-[2-[[2-(4-methoxybenzoyl)oxyphenyl]methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccccc2C=NNC(=O)CC(=O)NN=Cc2ccccc2OC(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C33H28N4O8/c1-42-26-15-11-22(12-16-26)32(40)44-28-9-5-3-7-24(28)20-34-36-30(38)19-31(39)37-35-21-25-8-4-6-10-29(25)45-33(41)23-13-17-27(43-2)18-14-23/h3-18,20-21H,19H2,1-2H3,(H,36,38)(H,37,39)
InChIKeyITQYQSWCTGIONZ-UHFFFAOYSA-N
XLogP4.13
TPSA153.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.61
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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-[(Z)-[[9-[(2Z)-2-[[2-(4-methoxybenzoyl)oxyphenyl]methylidene]hydrazinyl]-9-oxononanoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 6019219
[2-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 19660644
[2-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 1100671
[2-[[[8-[2-[(2-benzoyloxyphenyl)methylidene]hydrazinyl]-8-oxooctanoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 3282649
[2-[(Z)-[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 5430828
[2-[(E)-[[2-(3,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 19658427
[2-[(Z)-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] acetate
CID 5410556
[2-[(E)-3-oxo-3-[2-[(E)-[[4-[(2-phenylacetyl)amino]benzoyl]hydrazinylidene]methyl]phenoxy]prop-1-enyl]phenyl] 4-methoxybenzoate
CID 126018308
[4-bromo-2-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3823880
N-[(2-ethoxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 968708
[4-[(Z)-[[3-[(2Z)-2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 6088439
[3-(4-chlorobenzoyl)oxy-4-[(Z)-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6027022

Frequently Asked Questions

What is the IUPAC name of [2-[[[3-[2-[[2-(4-methoxybenzoyl)oxyphenyl]methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
The IUPAC name of [2-[[[3-[2-[[2-(4-methoxybenzoyl)oxyphenyl]methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate (CID 4604297) is [2-[[[3-[2-[[2-(4-methoxybenzoyl)oxyphenyl]methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate.
What is the SMILES notation for [2-[[[3-[2-[[2-(4-methoxybenzoyl)oxyphenyl]methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
The canonical SMILES for [2-[[[3-[2-[[2-(4-methoxybenzoyl)oxyphenyl]methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccccc2C=NNC(=O)CC(=O)NN=Cc2ccccc2OC(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of [2-[[[3-[2-[[2-(4-methoxybenzoyl)oxyphenyl]methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
The InChIKey is ITQYQSWCTGIONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N4O8/c1-42-26-15-11-22(12-16-26)32(40)44-28-9-5-3-7-24(28)20-34-36-30(38)19-31(39)37-35-21-25-8-4-6-10-29(25)45-33(41)23-13-17-27(43-2)18-14-23/h3-18,20-21H,19H2,1-2H3,(H,36,38)(H,37,39).
What are the key properties of [2-[[[3-[2-[[2-(4-methoxybenzoyl)oxyphenyl]methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
[2-[[[3-[2-[[2-(4-methoxybenzoyl)oxyphenyl]methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate has a molecular weight of 608.61 g/mol, XLogP of 4.13, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[3-[2-[[2-(4-methoxybenzoyl)oxyphenyl]methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 4604297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).