[4-[[[2-[(2-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate

C28H29N3O5 — CID 3554092

IUPAC[4-[[[2-[(2-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)CNC(=O)c3ccccc3C)cc2)cc1
InChIInChI=1S/C28H29N3O5/c1-3-4-17-35-23-15-11-22(12-16-23)28(34)36-24-13-9-21(10-14-24)18-30-31-26(32)19-29-27(33)25-8-6-5-7-20(25)2/h5-16,18H,3-4,17,19H2,1-2H3,(H,29,33)(H,31,32)
InChIKeyQOJXRRHLJGHCTE-UHFFFAOYSA-N
MW487.56 g/mol
LogP4.27
Rot. Bonds11

About [4-[[[2-[(2-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate

[4-[[[2-[(2-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate (PubChem CID 3554092) has the molecular formula C28H29N3O5 and a molecular weight of 487.56 g/mol. Its IUPAC name is [4-[[[2-[(2-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate.

Molecular Properties

Compound Name[4-[[[2-[(2-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
PubChem CID3554092
Molecular FormulaC28H29N3O5
Molecular Weight487.56 g/mol
Exact Mass487.21
IUPAC Name[4-[[[2-[(2-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)CNC(=O)c3ccccc3C)cc2)cc1
InChIInChI=1S/C28H29N3O5/c1-3-4-17-35-23-15-11-22(12-16-23)28(34)36-24-13-9-21(10-14-24)18-30-31-26(32)19-29-27(33)25-8-6-5-7-20(25)2/h5-16,18H,3-4,17,19H2,1-2H3,(H,29,33)(H,31,32)
InChIKeyQOJXRRHLJGHCTE-UHFFFAOYSA-N
XLogP4.27
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[[[2-[(2-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate with MolForge

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Related Compounds

[4-[(Z)-[[2-[(2-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6185832
[4-[(Z)-[[2-[(4-butoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6154527
N-[2-[(2E)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-methylbenzamide
CID 45054416
[4-[[[2-[(4-propoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 3350659
[4-[(Z)-(benzoylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate
CID 6047587
[4-[[[2-[(4-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 4142908
[4-[[(4-butoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
CID 4077367
[4-[(Z)-[[2-[(2-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 6293341
4-butoxy-N-[2-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 6006672
[4-[[[2-[(4-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3845056
[2-methoxy-4-[(Z)-[(2-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
CID 6023227
[4-[(E)-(acetylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate
CID 6029290

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-[(2-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate?
The IUPAC name of [4-[[[2-[(2-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate (CID 3554092) is [4-[[[2-[(2-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate.
What is the SMILES notation for [4-[[[2-[(2-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate?
The canonical SMILES for [4-[[[2-[(2-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate is CCCCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)CNC(=O)c3ccccc3C)cc2)cc1.
What is the InChIKey of [4-[[[2-[(2-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate?
The InChIKey is QOJXRRHLJGHCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O5/c1-3-4-17-35-23-15-11-22(12-16-23)28(34)36-24-13-9-21(10-14-24)18-30-31-26(32)19-29-27(33)25-8-6-5-7-20(25)2/h5-16,18H,3-4,17,19H2,1-2H3,(H,29,33)(H,31,32).
What are the key properties of [4-[[[2-[(2-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate?
[4-[[[2-[(2-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate has a molecular weight of 487.56 g/mol, XLogP of 4.27, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-[(2-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate is sourced from PubChem (CID 3554092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).