[3-(4-chlorobenzoyl)oxy-4-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate

C27H17Cl2N3O5 — CID 6271069

IUPAC[3-(4-chlorobenzoyl)oxy-4-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
SMILESO=C(N/N=C\c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1)c1ccncc1
InChIInChI=1S/C27H17Cl2N3O5/c28-21-6-1-18(2-7-21)26(34)36-23-10-5-20(16-31-32-25(33)17-11-13-30-14-12-17)24(15-23)37-27(35)19-3-8-22(29)9-4-19/h1-16H,(H,32,33)/b31-16-
InChIKeyXCTHTJFPRLWNCW-ACXHZZMFSA-N
MW534.36 g/mol
LogP5.59
Rot. Bonds7

About [3-(4-chlorobenzoyl)oxy-4-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate

[3-(4-chlorobenzoyl)oxy-4-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate (PubChem CID 6271069) has the molecular formula C27H17Cl2N3O5 and a molecular weight of 534.36 g/mol. Its IUPAC name is [3-(4-chlorobenzoyl)oxy-4-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[3-(4-chlorobenzoyl)oxy-4-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
PubChem CID6271069
Molecular FormulaC27H17Cl2N3O5
Molecular Weight534.36 g/mol
Exact Mass533.05
IUPAC Name[3-(4-chlorobenzoyl)oxy-4-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
SMILESO=C(N/N=C\c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1)c1ccncc1
InChIInChI=1S/C27H17Cl2N3O5/c28-21-6-1-18(2-7-21)26(34)36-23-10-5-20(16-31-32-25(33)17-11-13-30-14-12-17)24(15-23)37-27(35)19-3-8-22(29)9-4-19/h1-16H,(H,32,33)/b31-16-
InChIKeyXCTHTJFPRLWNCW-ACXHZZMFSA-N
XLogP5.59
TPSA106.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.36
LogP ≤ 55.59
H-Bond Donors ≤ 51
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

[4-[[(4-chlorobenzoyl)hydrazinylidene]methyl]-3-(4-chlorobenzoyl)oxyphenyl] 4-chlorobenzoate
CID 4079306
[3-benzoyloxy-4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] benzoate
CID 5106665
[3-(4-chlorobenzoyl)oxy-4-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 4646056
[3-(4-chlorobenzoyl)oxy-4-[(Z)-[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6182484
[3-benzoyloxy-4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 4530969
[4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-3-propanoyloxyphenyl] propanoate
CID 5435092
[3-(4-chlorobenzoyl)oxy-4-[[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3311927
[2-[[[3-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126231194
[3-hydroxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-heptylbenzoate
CID 135876991
[3-[(Z)-(benzoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 6104777
[4-bromo-2-[[(4-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3534843
[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 [3-(4-chlorobenzoyl)oxy-4-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [3-(4-chlorobenzoyl)oxy-4-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate (CID 6271069) is [3-(4-chlorobenzoyl)oxy-4-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [3-(4-chlorobenzoyl)oxy-4-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [3-(4-chlorobenzoyl)oxy-4-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate is O=C(N/N=C\c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1)c1ccncc1.
What is the InChIKey of [3-(4-chlorobenzoyl)oxy-4-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate?
The InChIKey is XCTHTJFPRLWNCW-ACXHZZMFSA-N. The full InChI is InChI=1S/C27H17Cl2N3O5/c28-21-6-1-18(2-7-21)26(34)36-23-10-5-20(16-31-32-25(33)17-11-13-30-14-12-17)24(15-23)37-27(35)19-3-8-22(29)9-4-19/h1-16H,(H,32,33)/b31-16-.
What are the key properties of [3-(4-chlorobenzoyl)oxy-4-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate?
[3-(4-chlorobenzoyl)oxy-4-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate has a molecular weight of 534.36 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorobenzoyl)oxy-4-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 6271069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).