[4-[(E)-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate

C26H25N3O6 — CID 51060500

IUPAC[4-[(E)-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
SMILESCOc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(C)cc3)cc2)cc1OC
InChIInChI=1S/C26H25N3O6/c1-17-4-8-19(9-5-17)26(32)35-21-11-6-18(7-12-21)15-28-29-24(30)16-27-25(31)20-10-13-22(33-2)23(14-20)34-3/h4-15H,16H2,1-3H3,(H,27,31)(H,29,30)/b28-15+
InChIKeyLBVNYWZDUBLYRI-RWPZCVJISA-N
MW475.50 g/mol
LogP3.11
Rot. Bonds9

About [4-[(E)-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate

[4-[(E)-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate (PubChem CID 51060500) has the molecular formula C26H25N3O6 and a molecular weight of 475.50 g/mol. Its IUPAC name is [4-[(E)-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-[(E)-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
PubChem CID51060500
Molecular FormulaC26H25N3O6
Molecular Weight475.50 g/mol
Exact Mass475.17
IUPAC Name[4-[(E)-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
SMILESCOc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(C)cc3)cc2)cc1OC
InChIInChI=1S/C26H25N3O6/c1-17-4-8-19(9-5-17)26(32)35-21-11-6-18(7-12-21)15-28-29-24(30)16-27-25(31)20-10-13-22(33-2)23(14-20)34-3/h4-15H,16H2,1-3H3,(H,27,31)(H,29,30)/b28-15+
InChIKeyLBVNYWZDUBLYRI-RWPZCVJISA-N
XLogP3.11
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 53.11
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

[4-[(Z)-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 6036190
[4-[[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 4011882
[4-[[[2-[(4-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3845056
[4-[(Z)-[[2-[(4-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 6048625
N-[2-[(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 136861906
[4-[(Z)-[[2-[(4-butoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6154527
[4-[[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 3871272
3,4-dimethoxy-N-[2-[2-[[4-(2-methylpropoxy)phenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 4023456
[4-[[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 3359143
[4-[(Z)-[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 6073993
[4-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3554091
[2-methoxy-4-[[[2-[(4-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate
CID 3738344

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
The IUPAC name of [4-[(E)-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate (CID 51060500) is [4-[(E)-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [4-[(E)-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
The canonical SMILES for [4-[(E)-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate is COc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(C)cc3)cc2)cc1OC.
What is the InChIKey of [4-[(E)-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
The InChIKey is LBVNYWZDUBLYRI-RWPZCVJISA-N. The full InChI is InChI=1S/C26H25N3O6/c1-17-4-8-19(9-5-17)26(32)35-21-11-6-18(7-12-21)15-28-29-24(30)16-27-25(31)20-10-13-22(33-2)23(14-20)34-3/h4-15H,16H2,1-3H3,(H,27,31)(H,29,30)/b28-15+.
What are the key properties of [4-[(E)-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
[4-[(E)-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate has a molecular weight of 475.50 g/mol, XLogP of 3.11, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 51060500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).