methyl 4-(3,5-dimethoxyphenyl)-2-(2-fluoren-9-ylidenehydrazinyl)-4-oxobut-2-enoate

C26H22N2O5 — CID 72638050

IUPACmethyl 4-(3,5-dimethoxyphenyl)-2-(2-fluoren-9-ylidenehydrazinyl)-4-oxobut-2-enoate
SMILESCOC(=O)C(=CC(=O)c1cc(OC)cc(OC)c1)NN=C1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H22N2O5/c1-31-17-12-16(13-18(14-17)32-2)24(29)15-23(26(30)33-3)27-28-25-21-10-6-4-8-19(21)20-9-5-7-11-22(20)25/h4-15,27H,1-3H3
InChIKeyQMTZQLYBOORRLV-UHFFFAOYSA-N
MW442.47 g/mol
LogP3.97
Rot. Bonds7

About methyl 4-(3,5-dimethoxyphenyl)-2-(2-fluoren-9-ylidenehydrazinyl)-4-oxobut-2-enoate

methyl 4-(3,5-dimethoxyphenyl)-2-(2-fluoren-9-ylidenehydrazinyl)-4-oxobut-2-enoate (PubChem CID 72638050) has the molecular formula C26H22N2O5 and a molecular weight of 442.47 g/mol. Its IUPAC name is methyl 4-(3,5-dimethoxyphenyl)-2-(2-fluoren-9-ylidenehydrazinyl)-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl 4-(3,5-dimethoxyphenyl)-2-(2-fluoren-9-ylidenehydrazinyl)-4-oxobut-2-enoate
PubChem CID72638050
Molecular FormulaC26H22N2O5
Molecular Weight442.47 g/mol
Exact Mass442.15
IUPAC Namemethyl 4-(3,5-dimethoxyphenyl)-2-(2-fluoren-9-ylidenehydrazinyl)-4-oxobut-2-enoate
SMILESCOC(=O)C(=CC(=O)c1cc(OC)cc(OC)c1)NN=C1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H22N2O5/c1-31-17-12-16(13-18(14-17)32-2)24(29)15-23(26(30)33-3)27-28-25-21-10-6-4-8-19(21)20-9-5-7-11-22(20)25/h4-15,27H,1-3H3
InChIKeyQMTZQLYBOORRLV-UHFFFAOYSA-N
XLogP3.97
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 4-(3,5-dimethoxyphenyl)-2-(2-fluoren-9-ylidenehydrazinyl)-4-oxobut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-(4-ethoxyphenyl)-2-(2-fluoren-9-ylidenehydrazinyl)-4-oxobut-2-enoate
CID 72511443
methyl (Z)-2-(2-fluoren-9-ylidenehydrazinyl)-4-(furan-2-yl)-4-oxobut-2-enoate
CID 20614051
methyl 2-anilino-4-oxo-4-phenylbut-2-enoate
CID 790046
1-(3,5-dimethoxyphenyl)-3-phenylpropane-1,3-dione
CID 91159329
(9E)-9-[(4-methoxybenzoyl)hydrazinylidene]fluorene-1-carboxylic acid
CID 162639298
3,5-dimethoxy-N-[(Z)-(2-methoxyphenyl)methylideneamino]benzamide
CID 5427560
N-(fluoren-9-ylideneamino)-3-hydroxybenzamide
CID 2695979
S-(9H-fluoren-9-ylmethyl) 3,5-dimethoxybenzenecarbothioate
CID 121298496
2-(4-methoxyanilino)-1,4-diphenylbut-2-ene-1,4-dione
CID 619819
methyl 2-amino-4-oxo-4-phenylbut-2-enoate
CID 85280020
methyl (E)-2-methyl-4-oxo-4-phenylbut-2-enoate
CID 641404
[(E)-1-(3,5-dimethoxyphenyl)ethylideneamino]urea
CID 121221771

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,5-dimethoxyphenyl)-2-(2-fluoren-9-ylidenehydrazinyl)-4-oxobut-2-enoate?
The IUPAC name of methyl 4-(3,5-dimethoxyphenyl)-2-(2-fluoren-9-ylidenehydrazinyl)-4-oxobut-2-enoate (CID 72638050) is methyl 4-(3,5-dimethoxyphenyl)-2-(2-fluoren-9-ylidenehydrazinyl)-4-oxobut-2-enoate.
What is the SMILES notation for methyl 4-(3,5-dimethoxyphenyl)-2-(2-fluoren-9-ylidenehydrazinyl)-4-oxobut-2-enoate?
The canonical SMILES for methyl 4-(3,5-dimethoxyphenyl)-2-(2-fluoren-9-ylidenehydrazinyl)-4-oxobut-2-enoate is COC(=O)C(=CC(=O)c1cc(OC)cc(OC)c1)NN=C1c2ccccc2-c2ccccc21.
What is the InChIKey of methyl 4-(3,5-dimethoxyphenyl)-2-(2-fluoren-9-ylidenehydrazinyl)-4-oxobut-2-enoate?
The InChIKey is QMTZQLYBOORRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O5/c1-31-17-12-16(13-18(14-17)32-2)24(29)15-23(26(30)33-3)27-28-25-21-10-6-4-8-19(21)20-9-5-7-11-22(20)25/h4-15,27H,1-3H3.
What are the key properties of methyl 4-(3,5-dimethoxyphenyl)-2-(2-fluoren-9-ylidenehydrazinyl)-4-oxobut-2-enoate?
methyl 4-(3,5-dimethoxyphenyl)-2-(2-fluoren-9-ylidenehydrazinyl)-4-oxobut-2-enoate has a molecular weight of 442.47 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,5-dimethoxyphenyl)-2-(2-fluoren-9-ylidenehydrazinyl)-4-oxobut-2-enoate is sourced from PubChem (CID 72638050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).