[3-(4-chlorobenzoyl)oxy-4-[(Z)-[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate

C28H17Cl2IN2O5 — CID 6182484

IUPAC[3-(4-chlorobenzoyl)oxy-4-[(Z)-[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESO=C(Oc1ccc(/C=N\NC(=O)c2ccccc2I)c(OC(=O)c2ccc(Cl)cc2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C28H17Cl2IN2O5/c29-20-10-5-17(6-11-20)27(35)37-22-14-9-19(16-32-33-26(34)23-3-1-2-4-24(23)31)25(15-22)38-28(36)18-7-12-21(30)13-8-18/h1-16H,(H,33,34)/b32-16-
InChIKeyQCLANNKNNIHDHB-ZMGVVAQMSA-N
MW659.26 g/mol
LogP6.80
Rot. Bonds7

About [3-(4-chlorobenzoyl)oxy-4-[(Z)-[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate

[3-(4-chlorobenzoyl)oxy-4-[(Z)-[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (PubChem CID 6182484) has the molecular formula C28H17Cl2IN2O5 and a molecular weight of 659.26 g/mol. Its IUPAC name is [3-(4-chlorobenzoyl)oxy-4-[(Z)-[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[3-(4-chlorobenzoyl)oxy-4-[(Z)-[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
PubChem CID6182484
Molecular FormulaC28H17Cl2IN2O5
Molecular Weight659.26 g/mol
Exact Mass657.96
IUPAC Name[3-(4-chlorobenzoyl)oxy-4-[(Z)-[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESO=C(Oc1ccc(/C=N\NC(=O)c2ccccc2I)c(OC(=O)c2ccc(Cl)cc2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C28H17Cl2IN2O5/c29-20-10-5-17(6-11-20)27(35)37-22-14-9-19(16-32-33-26(34)23-3-1-2-4-24(23)31)25(15-22)38-28(36)18-7-12-21(30)13-8-18/h1-16H,(H,33,34)/b32-16-
InChIKeyQCLANNKNNIHDHB-ZMGVVAQMSA-N
XLogP6.80
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.26
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-(4-chlorobenzoyl)oxy-4-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 4646056
[3-(4-chlorobenzoyl)oxy-4-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 6271069
[4-bromo-2-[[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 5007822
[3-benzoyloxy-4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 4530969
[4-[(Z)-[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 6270486
[3-benzoyloxy-4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] benzoate
CID 5106665
[3-(4-chlorobenzoyl)oxy-4-[(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 3584872
[4-bromo-2-[[(2-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 4155422
[3-(4-chlorobenzoyl)oxy-4-[[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3311927
[4-[(E)-[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 51060148
[3-[(Z)-(benzoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 6104777

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorobenzoyl)oxy-4-[(Z)-[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [3-(4-chlorobenzoyl)oxy-4-[(Z)-[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (CID 6182484) is [3-(4-chlorobenzoyl)oxy-4-[(Z)-[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [3-(4-chlorobenzoyl)oxy-4-[(Z)-[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [3-(4-chlorobenzoyl)oxy-4-[(Z)-[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is O=C(Oc1ccc(/C=N\NC(=O)c2ccccc2I)c(OC(=O)c2ccc(Cl)cc2)c1)c1ccc(Cl)cc1.
What is the InChIKey of [3-(4-chlorobenzoyl)oxy-4-[(Z)-[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The InChIKey is QCLANNKNNIHDHB-ZMGVVAQMSA-N. The full InChI is InChI=1S/C28H17Cl2IN2O5/c29-20-10-5-17(6-11-20)27(35)37-22-14-9-19(16-32-33-26(34)23-3-1-2-4-24(23)31)25(15-22)38-28(36)18-7-12-21(30)13-8-18/h1-16H,(H,33,34)/b32-16-.
What are the key properties of [3-(4-chlorobenzoyl)oxy-4-[(Z)-[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
[3-(4-chlorobenzoyl)oxy-4-[(Z)-[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate has a molecular weight of 659.26 g/mol, XLogP of 6.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorobenzoyl)oxy-4-[(Z)-[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 6182484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).