[4-nitro-2-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate

C24H18Cl2N4O6 — CID 126225064

IUPAC[4-nitro-2-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
SMILESCCC(=O)Nc1ccc(C(=O)N/N=C/c2cc([N+](=O)[O-])ccc2OC(=O)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C24H18Cl2N4O6/c1-2-22(31)28-17-6-3-14(4-7-17)23(32)29-27-13-15-11-18(30(34)35)8-10-21(15)36-24(33)19-9-5-16(25)12-20(19)26/h3-13H,2H2,1H3,(H,28,31)(H,29,32)/b27-13+
InChIKeyHWXSYHJDWBZZQU-UVHMKAGCSA-N
MW529.34 g/mol
LogP5.23
Rot. Bonds8

About [4-nitro-2-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate

[4-nitro-2-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (PubChem CID 126225064) has the molecular formula C24H18Cl2N4O6 and a molecular weight of 529.34 g/mol. Its IUPAC name is [4-nitro-2-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[4-nitro-2-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
PubChem CID126225064
Molecular FormulaC24H18Cl2N4O6
Molecular Weight529.34 g/mol
Exact Mass528.06
IUPAC Name[4-nitro-2-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
SMILESCCC(=O)Nc1ccc(C(=O)N/N=C/c2cc([N+](=O)[O-])ccc2OC(=O)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C24H18Cl2N4O6/c1-2-22(31)28-17-6-3-14(4-7-17)23(32)29-27-13-15-11-18(30(34)35)8-10-21(15)36-24(33)19-9-5-16(25)12-20(19)26/h3-13H,2H2,1H3,(H,28,31)(H,29,32)/b27-13+
InChIKeyHWXSYHJDWBZZQU-UVHMKAGCSA-N
XLogP5.23
TPSA140.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.34
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 2,4-dichlorobenzoate
CID 126232173
[4-chloro-2-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 126225272
[2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 5-chloro-2-methoxybenzoate
CID 126229604
[2-[[[3-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 126230952
[4-nitro-2-[(E)-[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate
CID 126231119
[4-chloro-2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 126229252
[2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 4-chlorobenzoate
CID 126233386
[2-[(E)-3-[2-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate
CID 126013446
4-chloro-N-[(Z)-(2-ethoxy-5-nitrophenyl)methylideneamino]benzamide
CID 5390798
[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-chlorobenzoate
CID 126223684
[4-bromo-2-[(Z)-[[2-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 126003627
[2-[(E)-[[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] furan-2-carboxylate
CID 126223494

Frequently Asked Questions

What is the IUPAC name of [4-nitro-2-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The IUPAC name of [4-nitro-2-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (CID 126225064) is [4-nitro-2-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.
What is the SMILES notation for [4-nitro-2-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The canonical SMILES for [4-nitro-2-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is CCC(=O)Nc1ccc(C(=O)N/N=C/c2cc([N+](=O)[O-])ccc2OC(=O)c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of [4-nitro-2-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The InChIKey is HWXSYHJDWBZZQU-UVHMKAGCSA-N. The full InChI is InChI=1S/C24H18Cl2N4O6/c1-2-22(31)28-17-6-3-14(4-7-17)23(32)29-27-13-15-11-18(30(34)35)8-10-21(15)36-24(33)19-9-5-16(25)12-20(19)26/h3-13H,2H2,1H3,(H,28,31)(H,29,32)/b27-13+.
What are the key properties of [4-nitro-2-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
[4-nitro-2-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate has a molecular weight of 529.34 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-nitro-2-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 126225064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).