[4-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate

C30H25N3O5 — CID 126226042

IUPAC[4-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
SMILESCOc1cc(C=NNC(=O)c2cccc(NC(=O)c3ccccc3)c2)ccc1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C30H25N3O5/c1-20-11-14-23(15-12-20)30(36)38-26-16-13-21(17-27(26)37-2)19-31-33-29(35)24-9-6-10-25(18-24)32-28(34)22-7-4-3-5-8-22/h3-19H,1-2H3,(H,32,34)(H,33,35)
InChIKeyVMBHBHZLIVDRQW-UHFFFAOYSA-N
MW507.55 g/mol
LogP5.24
Rot. Bonds8

About [4-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate

[4-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate (PubChem CID 126226042) has the molecular formula C30H25N3O5 and a molecular weight of 507.55 g/mol. Its IUPAC name is [4-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
PubChem CID126226042
Molecular FormulaC30H25N3O5
Molecular Weight507.55 g/mol
Exact Mass507.18
IUPAC Name[4-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
SMILESCOc1cc(C=NNC(=O)c2cccc(NC(=O)c3ccccc3)c2)ccc1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C30H25N3O5/c1-20-11-14-23(15-12-20)30(36)38-26-16-13-21(17-27(26)37-2)19-31-33-29(35)24-9-6-10-25(18-24)32-28(34)22-7-4-3-5-8-22/h3-19H,1-2H3,(H,32,34)(H,33,35)
InChIKeyVMBHBHZLIVDRQW-UHFFFAOYSA-N
XLogP5.24
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.55
LogP ≤ 55.24
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-benzamidobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 126230578
[2-ethoxy-4-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126226015
[4-[[[3-[(2,4-dichlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 126229300
[2-ethoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 126232851
[2-methoxy-4-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126231109
[2-methoxy-4-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 126228656
[2-methoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126231871
[4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 126226654
[4-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 126225553
[4-[[[3-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate
CID 126230314
[2-methoxy-4-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 3352220
[4-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 51060495

Frequently Asked Questions

What is the IUPAC name of [4-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate?
The IUPAC name of [4-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate (CID 126226042) is [4-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate.
What is the SMILES notation for [4-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate?
The canonical SMILES for [4-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate is COc1cc(C=NNC(=O)c2cccc(NC(=O)c3ccccc3)c2)ccc1OC(=O)c1ccc(C)cc1.
What is the InChIKey of [4-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate?
The InChIKey is VMBHBHZLIVDRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O5/c1-20-11-14-23(15-12-20)30(36)38-26-16-13-21(17-27(26)37-2)19-31-33-29(35)24-9-6-10-25(18-24)32-28(34)22-7-4-3-5-8-22/h3-19H,1-2H3,(H,32,34)(H,33,35).
What are the key properties of [4-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate?
[4-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate has a molecular weight of 507.55 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate is sourced from PubChem (CID 126226042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).