[2-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate

C29H21Cl2N3O5 — CID 126232666

IUPAC[2-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
SMILESCOc1ccc(C(=O)Nc2cccc(C(=O)NN=Cc3ccccc3OC(=O)c3ccc(Cl)cc3Cl)c2)cc1
InChIInChI=1S/C29H21Cl2N3O5/c1-38-23-12-9-18(10-13-23)27(35)33-22-7-4-6-19(15-22)28(36)34-32-17-20-5-2-3-8-26(20)39-29(37)24-14-11-21(30)16-25(24)31/h2-17H,1H3,(H,33,35)(H,34,36)
InChIKeySXVKVXJCGDKKDG-UHFFFAOYSA-N
MW562.41 g/mol
LogP6.24
Rot. Bonds8

About [2-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate

[2-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (PubChem CID 126232666) has the molecular formula C29H21Cl2N3O5 and a molecular weight of 562.41 g/mol. Its IUPAC name is [2-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[2-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
PubChem CID126232666
Molecular FormulaC29H21Cl2N3O5
Molecular Weight562.41 g/mol
Exact Mass561.09
IUPAC Name[2-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
SMILESCOc1ccc(C(=O)Nc2cccc(C(=O)NN=Cc3ccccc3OC(=O)c3ccc(Cl)cc3Cl)c2)cc1
InChIInChI=1S/C29H21Cl2N3O5/c1-38-23-12-9-18(10-13-23)27(35)33-22-7-4-6-19(15-22)28(36)34-32-17-20-5-2-3-8-26(20)39-29(37)24-14-11-21(30)16-25(24)31/h2-17H,1H3,(H,33,35)(H,34,36)
InChIKeySXVKVXJCGDKKDG-UHFFFAOYSA-N
XLogP6.24
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.41
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[2-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 126233219
[2-[[[3-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 126230952
[2-[[[3-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126231194
[2-[(E)-3-[2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate
CID 126021266
[2-methoxy-4-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 126228656
[2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126226558
[4-bromo-2-[(Z)-[[2-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 126009568
[4-bromo-2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126224374
[4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 126226351
[4-[[[3-[(2,4-dichlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 126229300
[2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 2,4-dichlorobenzoate
CID 126232173
[4-[(benzoylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate
CID 3422845

Frequently Asked Questions

What is the IUPAC name of [2-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The IUPAC name of [2-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (CID 126232666) is [2-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.
What is the SMILES notation for [2-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The canonical SMILES for [2-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is COc1ccc(C(=O)Nc2cccc(C(=O)NN=Cc3ccccc3OC(=O)c3ccc(Cl)cc3Cl)c2)cc1.
What is the InChIKey of [2-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The InChIKey is SXVKVXJCGDKKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21Cl2N3O5/c1-38-23-12-9-18(10-13-23)27(35)33-22-7-4-6-19(15-22)28(36)34-32-17-20-5-2-3-8-26(20)39-29(37)24-14-11-21(30)16-25(24)31/h2-17H,1H3,(H,33,35)(H,34,36).
What are the key properties of [2-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
[2-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate has a molecular weight of 562.41 g/mol, XLogP of 6.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 126232666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).