[4-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate

C29H21Cl2N3O5 — CID 126225553

IUPAC[4-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
SMILESCOc1cc(C=NNC(=O)c2cccc(NC(=O)c3ccccc3Cl)c2)ccc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C29H21Cl2N3O5/c1-38-26-15-18(9-14-25(26)39-29(37)19-10-12-21(30)13-11-19)17-32-34-27(35)20-5-4-6-22(16-20)33-28(36)23-7-2-3-8-24(23)31/h2-17H,1H3,(H,33,36)(H,34,35)
InChIKeyLOGQBBBMDKAEAM-UHFFFAOYSA-N
MW562.41 g/mol
LogP6.24
Rot. Bonds8

About [4-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate

[4-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate (PubChem CID 126225553) has the molecular formula C29H21Cl2N3O5 and a molecular weight of 562.41 g/mol. Its IUPAC name is [4-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[4-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
PubChem CID126225553
Molecular FormulaC29H21Cl2N3O5
Molecular Weight562.41 g/mol
Exact Mass561.09
IUPAC Name[4-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
SMILESCOc1cc(C=NNC(=O)c2cccc(NC(=O)c3ccccc3Cl)c2)ccc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C29H21Cl2N3O5/c1-38-26-15-18(9-14-25(26)39-29(37)19-10-12-21(30)13-11-19)17-32-34-27(35)20-5-4-6-22(16-20)33-28(36)23-7-2-3-8-24(23)31/h2-17H,1H3,(H,33,36)(H,34,35)
InChIKeyLOGQBBBMDKAEAM-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

[4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 126226654
[4-[[[3-[(2,4-dichlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 126229300
[4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 126226351
[4-[[[3-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate
CID 126230314
[4-[[[3-[(2,4-dichlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate
CID 126228069
[4-[[[3-[(2,4-dichlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 126233458
[4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 126230724
[4-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 126226042
[2-methoxy-4-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 126228656
[2-methoxy-4-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126231109
[4-[(benzoylhydrazinylidene)methyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 4292329
[4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 126225417

Frequently Asked Questions

What is the IUPAC name of [4-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate?
The IUPAC name of [4-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate (CID 126225553) is [4-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate.
What is the SMILES notation for [4-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate?
The canonical SMILES for [4-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate is COc1cc(C=NNC(=O)c2cccc(NC(=O)c3ccccc3Cl)c2)ccc1OC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [4-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate?
The InChIKey is LOGQBBBMDKAEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21Cl2N3O5/c1-38-26-15-18(9-14-25(26)39-29(37)19-10-12-21(30)13-11-19)17-32-34-27(35)20-5-4-6-22(16-20)33-28(36)23-7-2-3-8-24(23)31/h2-17H,1H3,(H,33,36)(H,34,35).
What are the key properties of [4-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate?
[4-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate 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 [4-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate is sourced from PubChem (CID 126225553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).