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

C28H26N2O3 — CID 90858584

IUPACmethyl 4-(4-butylphenyl)-2-(fluoren-9-ylidenehydrazinylidene)-4-oxobutanoate
SMILESCCCCc1ccc(C(=O)CC(=NN=C2c3ccccc3-c3ccccc32)C(=O)OC)cc1
InChIInChI=1S/C28H26N2O3/c1-3-4-9-19-14-16-20(17-15-19)26(31)18-25(28(32)33-2)29-30-27-23-12-7-5-10-21(23)22-11-6-8-13-24(22)27/h5-8,10-17H,3-4,9,18H2,1-2H3
InChIKeyDNKWENKGPYHYER-UHFFFAOYSA-N
MW438.53 g/mol
LogP5.65
Rot. Bonds8

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

methyl 4-(4-butylphenyl)-2-(fluoren-9-ylidenehydrazinylidene)-4-oxobutanoate (PubChem CID 90858584) has the molecular formula C28H26N2O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is methyl 4-(4-butylphenyl)-2-(fluoren-9-ylidenehydrazinylidene)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(4-butylphenyl)-2-(fluoren-9-ylidenehydrazinylidene)-4-oxobutanoate
PubChem CID90858584
Molecular FormulaC28H26N2O3
Molecular Weight438.53 g/mol
Exact Mass438.19
IUPAC Namemethyl 4-(4-butylphenyl)-2-(fluoren-9-ylidenehydrazinylidene)-4-oxobutanoate
SMILESCCCCc1ccc(C(=O)CC(=NN=C2c3ccccc3-c3ccccc32)C(=O)OC)cc1
InChIInChI=1S/C28H26N2O3/c1-3-4-9-19-14-16-20(17-15-19)26(31)18-25(28(32)33-2)29-30-27-23-12-7-5-10-21(23)22-11-6-8-13-24(22)27/h5-8,10-17H,3-4,9,18H2,1-2H3
InChIKeyDNKWENKGPYHYER-UHFFFAOYSA-N
XLogP5.65
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 55.65
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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Related Compounds

Acetone, DAIH derivative
CID 6507968
Methyl 2-(benzhydrylidenehydrazinylidene)-4-(4-fluorophenyl)-4-oxobutanoate
CID 91010792
Methyl 2-[bis(4-methylphenyl)methylidenehydrazinylidene]-4-(4-fluorophenyl)-4-oxobutanoate
CID 91521226
Fluoren-9-ylideneazamethyl 4-methylbenzoate
CID 2189578
methyl (2E)-2-(benzhydrylidenehydrazinylidene)-3-(4-methylbenzoyl)-4-oxobut-3-enoate
CID 101736505
Methyl 2-[2-(4-acetylphenyl)phenyl]-2-diazoacetate
CID 139254065
2-(2,2-Diphenylacetyl)-3-(propan-2-ylidenehydrazinylidene)inden-1-one
CID 223898
(3Z)-2-(2,2-diphenylacetyl)-3-(propan-2-ylidenehydrazinylidene)inden-1-one
CID 5354516
8-[1-(4-methylphenyl)ethylidenehydrazinylidene]-8aH-fluoren-9-one
CID 87747272
Methyl 4-(2,4-dimethylphenyl)-2-(fluoren-9-ylidenehydrazinylidene)-4-oxobutanoate
CID 90717509
Methyl 2-(fluoren-9-ylidenehydrazinylidene)-4-(2-methylphenyl)-4-oxobutanoate
CID 90827280
Methyl 2-(fluoren-9-ylidenehydrazinylidene)-4-(3-methylphenyl)-4-oxobutanoate
CID 90910375

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-butylphenyl)-2-(fluoren-9-ylidenehydrazinylidene)-4-oxobutanoate?
The IUPAC name of methyl 4-(4-butylphenyl)-2-(fluoren-9-ylidenehydrazinylidene)-4-oxobutanoate (CID 90858584) is methyl 4-(4-butylphenyl)-2-(fluoren-9-ylidenehydrazinylidene)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(4-butylphenyl)-2-(fluoren-9-ylidenehydrazinylidene)-4-oxobutanoate?
The canonical SMILES for methyl 4-(4-butylphenyl)-2-(fluoren-9-ylidenehydrazinylidene)-4-oxobutanoate is CCCCc1ccc(C(=O)CC(=NN=C2c3ccccc3-c3ccccc32)C(=O)OC)cc1.
What is the InChIKey of methyl 4-(4-butylphenyl)-2-(fluoren-9-ylidenehydrazinylidene)-4-oxobutanoate?
The InChIKey is DNKWENKGPYHYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O3/c1-3-4-9-19-14-16-20(17-15-19)26(31)18-25(28(32)33-2)29-30-27-23-12-7-5-10-21(23)22-11-6-8-13-24(22)27/h5-8,10-17H,3-4,9,18H2,1-2H3.
What are the key properties of methyl 4-(4-butylphenyl)-2-(fluoren-9-ylidenehydrazinylidene)-4-oxobutanoate?
methyl 4-(4-butylphenyl)-2-(fluoren-9-ylidenehydrazinylidene)-4-oxobutanoate has a molecular weight of 438.53 g/mol, XLogP of 5.65, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-butylphenyl)-2-(fluoren-9-ylidenehydrazinylidene)-4-oxobutanoate is sourced from PubChem (CID 90858584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).