methyl 4-(4-tert-butylphenyl)-2-(fluoren-9-ylidenehydrazinylidene)-4-oxobutanoate

C28H26N2O3 — CID 90913107

IUPACmethyl 4-(4-tert-butylphenyl)-2-(fluoren-9-ylidenehydrazinylidene)-4-oxobutanoate
SMILESCOC(=O)C(CC(=O)c1ccc(C(C)(C)C)cc1)=NN=C1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H26N2O3/c1-28(2,3)19-15-13-18(14-16-19)25(31)17-24(27(32)33-4)29-30-26-22-11-7-5-9-20(22)21-10-6-8-12-23(21)26/h5-16H,17H2,1-4H3
InChIKeyBUXUSRZVELQFBC-UHFFFAOYSA-N
MW438.53 g/mol
LogP5.60
Rot. Bonds5

About methyl 4-(4-tert-butylphenyl)-2-(fluoren-9-ylidenehydrazinylidene)-4-oxobutanoate

methyl 4-(4-tert-butylphenyl)-2-(fluoren-9-ylidenehydrazinylidene)-4-oxobutanoate (PubChem CID 90913107) has the molecular formula C28H26N2O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is methyl 4-(4-tert-butylphenyl)-2-(fluoren-9-ylidenehydrazinylidene)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(4-tert-butylphenyl)-2-(fluoren-9-ylidenehydrazinylidene)-4-oxobutanoate
PubChem CID90913107
Molecular FormulaC28H26N2O3
Molecular Weight438.53 g/mol
Exact Mass438.19
IUPAC Namemethyl 4-(4-tert-butylphenyl)-2-(fluoren-9-ylidenehydrazinylidene)-4-oxobutanoate
SMILESCOC(=O)C(CC(=O)c1ccc(C(C)(C)C)cc1)=NN=C1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H26N2O3/c1-28(2,3)19-15-13-18(14-16-19)25(31)17-24(27(32)33-4)29-30-26-22-11-7-5-9-20(22)21-10-6-8-12-23(21)26/h5-16H,17H2,1-4H3
InChIKeyBUXUSRZVELQFBC-UHFFFAOYSA-N
XLogP5.60
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 55.60
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-tert-butylphenyl)-2-(fluoren-9-ylidenehydrazinylidene)-4-oxobutanoate?
The IUPAC name of methyl 4-(4-tert-butylphenyl)-2-(fluoren-9-ylidenehydrazinylidene)-4-oxobutanoate (CID 90913107) is methyl 4-(4-tert-butylphenyl)-2-(fluoren-9-ylidenehydrazinylidene)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(4-tert-butylphenyl)-2-(fluoren-9-ylidenehydrazinylidene)-4-oxobutanoate?
The canonical SMILES for methyl 4-(4-tert-butylphenyl)-2-(fluoren-9-ylidenehydrazinylidene)-4-oxobutanoate is COC(=O)C(CC(=O)c1ccc(C(C)(C)C)cc1)=NN=C1c2ccccc2-c2ccccc21.
What is the InChIKey of methyl 4-(4-tert-butylphenyl)-2-(fluoren-9-ylidenehydrazinylidene)-4-oxobutanoate?
The InChIKey is BUXUSRZVELQFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O3/c1-28(2,3)19-15-13-18(14-16-19)25(31)17-24(27(32)33-4)29-30-26-22-11-7-5-9-20(22)21-10-6-8-12-23(21)26/h5-16H,17H2,1-4H3.
What are the key properties of methyl 4-(4-tert-butylphenyl)-2-(fluoren-9-ylidenehydrazinylidene)-4-oxobutanoate?
methyl 4-(4-tert-butylphenyl)-2-(fluoren-9-ylidenehydrazinylidene)-4-oxobutanoate has a molecular weight of 438.53 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-tert-butylphenyl)-2-(fluoren-9-ylidenehydrazinylidene)-4-oxobutanoate is sourced from PubChem (CID 90913107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).