methyl 4-(4-ethoxyphenyl)-2-(2-fluoren-9-ylidenehydrazinyl)-4-oxobut-2-enoate

C26H22N2O4 — CID 72511443

IUPACmethyl 4-(4-ethoxyphenyl)-2-(2-fluoren-9-ylidenehydrazinyl)-4-oxobut-2-enoate
SMILESCCOc1ccc(C(=O)C=C(NN=C2c3ccccc3-c3ccccc32)C(=O)OC)cc1
InChIInChI=1S/C26H22N2O4/c1-3-32-18-14-12-17(13-15-18)24(29)16-23(26(30)31-2)27-28-25-21-10-6-4-8-19(21)20-9-5-7-11-22(20)25/h4-16,27H,3H2,1-2H3
InChIKeyXHIXVXWGFOYLBJ-UHFFFAOYSA-N
MW426.47 g/mol
LogP4.35
Rot. Bonds7

About methyl 4-(4-ethoxyphenyl)-2-(2-fluoren-9-ylidenehydrazinyl)-4-oxobut-2-enoate

methyl 4-(4-ethoxyphenyl)-2-(2-fluoren-9-ylidenehydrazinyl)-4-oxobut-2-enoate (PubChem CID 72511443) has the molecular formula C26H22N2O4 and a molecular weight of 426.47 g/mol. Its IUPAC name is methyl 4-(4-ethoxyphenyl)-2-(2-fluoren-9-ylidenehydrazinyl)-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl 4-(4-ethoxyphenyl)-2-(2-fluoren-9-ylidenehydrazinyl)-4-oxobut-2-enoate
PubChem CID72511443
Molecular FormulaC26H22N2O4
Molecular Weight426.47 g/mol
Exact Mass426.16
IUPAC Namemethyl 4-(4-ethoxyphenyl)-2-(2-fluoren-9-ylidenehydrazinyl)-4-oxobut-2-enoate
SMILESCCOc1ccc(C(=O)C=C(NN=C2c3ccccc3-c3ccccc32)C(=O)OC)cc1
InChIInChI=1S/C26H22N2O4/c1-3-32-18-14-12-17(13-15-18)24(29)16-23(26(30)31-2)27-28-25-21-10-6-4-8-19(21)20-9-5-7-11-22(20)25/h4-16,27H,3H2,1-2H3
InChIKeyXHIXVXWGFOYLBJ-UHFFFAOYSA-N
XLogP4.35
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

methyl 4-(3,5-dimethoxyphenyl)-2-(2-fluoren-9-ylidenehydrazinyl)-4-oxobut-2-enoate
CID 72638050
methyl (Z)-2-(2-fluoren-9-ylidenehydrazinyl)-4-(furan-2-yl)-4-oxobut-2-enoate
CID 20614051
3-(4-ethoxyanilino)-1-(4-methoxyphenyl)but-2-en-1-one
CID 2917325
methyl 4-(4-ethoxyphenyl)-2,4-dioxobutanoate
CID 3803733
2-[2-(diethylamino)ethylamino]-4-(4-ethoxyphenyl)-4-oxobut-2-enoic acid
CID 142759639
(E)-3-(4-ethoxyphenyl)-4,4-dimethylpent-2-enoic acid
CID 82086838
methyl 2-anilino-4-oxo-4-phenylbut-2-enoate
CID 790046
methyl 4-(4-ethoxyphenoxy)-2-ethylbut-2-enoate
CID 77100339
1-(4-chlorophenyl)-3-(4-ethoxyanilino)but-2-en-1-one
CID 799424
N-(fluoren-9-ylideneamino)-2-(4-methoxyanilino)acetamide
CID 7933106
2-(4-cyanophenoxy)-N-(fluoren-9-ylideneamino)acetamide
CID 9316575
N-[1-(4-ethoxyphenyl)ethylideneamino]benzamide
CID 912000

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-ethoxyphenyl)-2-(2-fluoren-9-ylidenehydrazinyl)-4-oxobut-2-enoate?
The IUPAC name of methyl 4-(4-ethoxyphenyl)-2-(2-fluoren-9-ylidenehydrazinyl)-4-oxobut-2-enoate (CID 72511443) is methyl 4-(4-ethoxyphenyl)-2-(2-fluoren-9-ylidenehydrazinyl)-4-oxobut-2-enoate.
What is the SMILES notation for methyl 4-(4-ethoxyphenyl)-2-(2-fluoren-9-ylidenehydrazinyl)-4-oxobut-2-enoate?
The canonical SMILES for methyl 4-(4-ethoxyphenyl)-2-(2-fluoren-9-ylidenehydrazinyl)-4-oxobut-2-enoate is CCOc1ccc(C(=O)C=C(NN=C2c3ccccc3-c3ccccc32)C(=O)OC)cc1.
What is the InChIKey of methyl 4-(4-ethoxyphenyl)-2-(2-fluoren-9-ylidenehydrazinyl)-4-oxobut-2-enoate?
The InChIKey is XHIXVXWGFOYLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O4/c1-3-32-18-14-12-17(13-15-18)24(29)16-23(26(30)31-2)27-28-25-21-10-6-4-8-19(21)20-9-5-7-11-22(20)25/h4-16,27H,3H2,1-2H3.
What are the key properties of methyl 4-(4-ethoxyphenyl)-2-(2-fluoren-9-ylidenehydrazinyl)-4-oxobut-2-enoate?
methyl 4-(4-ethoxyphenyl)-2-(2-fluoren-9-ylidenehydrazinyl)-4-oxobut-2-enoate has a molecular weight of 426.47 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-ethoxyphenyl)-2-(2-fluoren-9-ylidenehydrazinyl)-4-oxobut-2-enoate is sourced from PubChem (CID 72511443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).