[2-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate

C27H27N3O4 — CID 6871636

IUPAC[2-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccccc2/C=N/NC(=O)c2ccc(NC(=O)C(C)(C)C)cc2)c1
InChIInChI=1S/C27H27N3O4/c1-18-8-7-10-20(16-18)25(32)34-23-11-6-5-9-21(23)17-28-30-24(31)19-12-14-22(15-13-19)29-26(33)27(2,3)4/h5-17H,1-4H3,(H,29,33)(H,30,31)/b28-17+
InChIKeyZQHWIPXRYHYYEJ-OGLMXYFKSA-N
MW457.53 g/mol
LogP4.96
Rot. Bonds6

About [2-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate

[2-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate (PubChem CID 6871636) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is [2-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate.

Molecular Properties

Compound Name[2-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
PubChem CID6871636
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name[2-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccccc2/C=N/NC(=O)c2ccc(NC(=O)C(C)(C)C)cc2)c1
InChIInChI=1S/C27H27N3O4/c1-18-8-7-10-20(16-18)25(32)34-23-11-6-5-9-21(23)17-28-30-24(31)19-12-14-22(15-13-19)29-26(33)27(2,3)4/h5-17H,1-4H3,(H,29,33)(H,30,31)/b28-17+
InChIKeyZQHWIPXRYHYYEJ-OGLMXYFKSA-N
XLogP4.96
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of [2-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
The IUPAC name of [2-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate (CID 6871636) is [2-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate.
What is the SMILES notation for [2-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
The canonical SMILES for [2-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate is Cc1cccc(C(=O)Oc2ccccc2/C=N/NC(=O)c2ccc(NC(=O)C(C)(C)C)cc2)c1.
What is the InChIKey of [2-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
The InChIKey is ZQHWIPXRYHYYEJ-OGLMXYFKSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-18-8-7-10-20(16-18)25(32)34-23-11-6-5-9-21(23)17-28-30-24(31)19-12-14-22(15-13-19)29-26(33)27(2,3)4/h5-17H,1-4H3,(H,29,33)(H,30,31)/b28-17+.
What are the key properties of [2-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
[2-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate has a molecular weight of 457.53 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate is sourced from PubChem (CID 6871636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).