[3-benzoyloxy-4-[[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate

C30H21Cl2N3O6 — CID 3864023

IUPAC[3-benzoyloxy-4-[[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate
SMILESO=C(CNC(=O)c1ccc(Cl)c(Cl)c1)NN=Cc1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1
InChIInChI=1S/C30H21Cl2N3O6/c31-24-14-12-21(15-25(24)32)28(37)33-18-27(36)35-34-17-22-11-13-23(40-29(38)19-7-3-1-4-8-19)16-26(22)41-30(39)20-9-5-2-6-10-20/h1-17H,18H2,(H,33,37)(H,35,36)
InChIKeyWQIWIDZFNLOIPI-UHFFFAOYSA-N
MW590.42 g/mol
LogP5.31
Rot. Bonds9

About [3-benzoyloxy-4-[[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate

[3-benzoyloxy-4-[[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate (PubChem CID 3864023) has the molecular formula C30H21Cl2N3O6 and a molecular weight of 590.42 g/mol. Its IUPAC name is [3-benzoyloxy-4-[[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate.

Molecular Properties

Compound Name[3-benzoyloxy-4-[[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate
PubChem CID3864023
Molecular FormulaC30H21Cl2N3O6
Molecular Weight590.42 g/mol
Exact Mass589.08
IUPAC Name[3-benzoyloxy-4-[[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate
SMILESO=C(CNC(=O)c1ccc(Cl)c(Cl)c1)NN=Cc1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1
InChIInChI=1S/C30H21Cl2N3O6/c31-24-14-12-21(15-25(24)32)28(37)33-18-27(36)35-34-17-22-11-13-23(40-29(38)19-7-3-1-4-8-19)16-26(22)41-30(39)20-9-5-2-6-10-20/h1-17H,18H2,(H,33,37)(H,35,36)
InChIKeyWQIWIDZFNLOIPI-UHFFFAOYSA-N
XLogP5.31
TPSA123.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.42
LogP ≤ 55.31
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

[3-(4-chlorobenzoyl)oxy-4-[[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3311927
[3-benzoyloxy-4-[(Z)-[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 6008323
[3-benzoyloxy-4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 3636637
[3-[(E)-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 51061451
[4-[(E)-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 51060563
[2-[[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3766631
[2-[(Z)-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6265286
[2-[(E)-[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 51061855
[2-[[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 4656103
[3-benzoyloxy-4-[(Z)-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 6265022
[1-[(Z)-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate
CID 6247941
[3-benzoyloxy-4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 4530969

Frequently Asked Questions

What is the IUPAC name of [3-benzoyloxy-4-[[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate?
The IUPAC name of [3-benzoyloxy-4-[[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate (CID 3864023) is [3-benzoyloxy-4-[[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate.
What is the SMILES notation for [3-benzoyloxy-4-[[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate?
The canonical SMILES for [3-benzoyloxy-4-[[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate is O=C(CNC(=O)c1ccc(Cl)c(Cl)c1)NN=Cc1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1.
What is the InChIKey of [3-benzoyloxy-4-[[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate?
The InChIKey is WQIWIDZFNLOIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21Cl2N3O6/c31-24-14-12-21(15-25(24)32)28(37)33-18-27(36)35-34-17-22-11-13-23(40-29(38)19-7-3-1-4-8-19)16-26(22)41-30(39)20-9-5-2-6-10-20/h1-17H,18H2,(H,33,37)(H,35,36).
What are the key properties of [3-benzoyloxy-4-[[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate?
[3-benzoyloxy-4-[[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate has a molecular weight of 590.42 g/mol, XLogP of 5.31, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzoyloxy-4-[[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 3864023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).