[4-[(Z)-[[3-[(2Z)-2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] benzoate

C31H24N4O6 — CID 6088439

IUPAC[4-[(Z)-[[3-[(2Z)-2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] benzoate
SMILESO=C(CC(=O)N/N=C\c1ccc(OC(=O)c2ccccc2)cc1)N/N=C\c1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C31H24N4O6/c36-28(34-32-20-22-11-15-26(16-12-22)40-30(38)24-7-3-1-4-8-24)19-29(37)35-33-21-23-13-17-27(18-14-23)41-31(39)25-9-5-2-6-10-25/h1-18,20-21H,19H2,(H,34,36)(H,35,37)/b32-20-,33-21-
InChIKeyOOSFLPRVUMMRMM-DBNHBIGRSA-N
MW548.56 g/mol
LogP4.12
Rot. Bonds10

About [4-[(Z)-[[3-[(2Z)-2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] benzoate

[4-[(Z)-[[3-[(2Z)-2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] benzoate (PubChem CID 6088439) has the molecular formula C31H24N4O6 and a molecular weight of 548.56 g/mol. Its IUPAC name is [4-[(Z)-[[3-[(2Z)-2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[(Z)-[[3-[(2Z)-2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] benzoate
PubChem CID6088439
Molecular FormulaC31H24N4O6
Molecular Weight548.56 g/mol
Exact Mass548.17
IUPAC Name[4-[(Z)-[[3-[(2Z)-2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] benzoate
SMILESO=C(CC(=O)N/N=C\c1ccc(OC(=O)c2ccccc2)cc1)N/N=C\c1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C31H24N4O6/c36-28(34-32-20-22-11-15-26(16-12-22)40-30(38)24-7-3-1-4-8-24)19-29(37)35-33-21-23-13-17-27(18-14-23)41-31(39)25-9-5-2-6-10-25/h1-18,20-21H,19H2,(H,34,36)(H,35,37)/b32-20-,33-21-
InChIKeyOOSFLPRVUMMRMM-DBNHBIGRSA-N
XLogP4.12
TPSA135.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.56
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[[3-[(2Z)-2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] benzoate?
The IUPAC name of [4-[(Z)-[[3-[(2Z)-2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] benzoate (CID 6088439) is [4-[(Z)-[[3-[(2Z)-2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] benzoate.
What is the SMILES notation for [4-[(Z)-[[3-[(2Z)-2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] benzoate?
The canonical SMILES for [4-[(Z)-[[3-[(2Z)-2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] benzoate is O=C(CC(=O)N/N=C\c1ccc(OC(=O)c2ccccc2)cc1)N/N=C\c1ccc(OC(=O)c2ccccc2)cc1.
What is the InChIKey of [4-[(Z)-[[3-[(2Z)-2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] benzoate?
The InChIKey is OOSFLPRVUMMRMM-DBNHBIGRSA-N. The full InChI is InChI=1S/C31H24N4O6/c36-28(34-32-20-22-11-15-26(16-12-22)40-30(38)24-7-3-1-4-8-24)19-29(37)35-33-21-23-13-17-27(18-14-23)41-31(39)25-9-5-2-6-10-25/h1-18,20-21H,19H2,(H,34,36)(H,35,37)/b32-20-,33-21-.
What are the key properties of [4-[(Z)-[[3-[(2Z)-2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] benzoate?
[4-[(Z)-[[3-[(2Z)-2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] benzoate has a molecular weight of 548.56 g/mol, XLogP of 4.12, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[[3-[(2Z)-2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 6088439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).