methyl 5-[(E)-3-[2-[2-[4-(4-cyanophenyl)phenoxy]acetyl]hydrazinyl]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate

C25H21N3O6 — CID 24559619

IUPACmethyl 5-[(E)-3-[2-[2-[4-(4-cyanophenyl)phenoxy]acetyl]hydrazinyl]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(/C=C/C(=O)NNC(=O)COc2ccc(-c3ccc(C#N)cc3)cc2)oc1C
InChIInChI=1S/C25H21N3O6/c1-16-22(25(31)32-2)13-21(34-16)11-12-23(29)27-28-24(30)15-33-20-9-7-19(8-10-20)18-5-3-17(14-26)4-6-18/h3-13H,15H2,1-2H3,(H,27,29)(H,28,30)/b12-11+
InChIKeyVVIBCFVKCLXJAY-VAWYXSNFSA-N
MW459.46 g/mol
LogP3.15
Rot. Bonds7

About methyl 5-[(E)-3-[2-[2-[4-(4-cyanophenyl)phenoxy]acetyl]hydrazinyl]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate

methyl 5-[(E)-3-[2-[2-[4-(4-cyanophenyl)phenoxy]acetyl]hydrazinyl]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate (PubChem CID 24559619) has the molecular formula C25H21N3O6 and a molecular weight of 459.46 g/mol. Its IUPAC name is methyl 5-[(E)-3-[2-[2-[4-(4-cyanophenyl)phenoxy]acetyl]hydrazinyl]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(E)-3-[2-[2-[4-(4-cyanophenyl)phenoxy]acetyl]hydrazinyl]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate
PubChem CID24559619
Molecular FormulaC25H21N3O6
Molecular Weight459.46 g/mol
Exact Mass459.14
IUPAC Namemethyl 5-[(E)-3-[2-[2-[4-(4-cyanophenyl)phenoxy]acetyl]hydrazinyl]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(/C=C/C(=O)NNC(=O)COc2ccc(-c3ccc(C#N)cc3)cc2)oc1C
InChIInChI=1S/C25H21N3O6/c1-16-22(25(31)32-2)13-21(34-16)11-12-23(29)27-28-24(30)15-33-20-9-7-19(8-10-20)18-5-3-17(14-26)4-6-18/h3-13H,15H2,1-2H3,(H,27,29)(H,28,30)/b12-11+
InChIKeyVVIBCFVKCLXJAY-VAWYXSNFSA-N
XLogP3.15
TPSA130.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-[4-(4-cyanophenyl)phenoxy]acetyl]-3-(3-fluorophenyl)prop-2-enehydrazide
CID 4612064
(E)-3-(2-chlorophenyl)-N'-[2-[4-(4-cyanophenyl)phenoxy]acetyl]prop-2-enehydrazide
CID 24636166
methyl 2-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]benzoate
CID 3469007
(E)-N'-[2-(4-methoxyphenoxy)acetyl]-3-(5-methylfuran-2-yl)prop-2-enehydrazide
CID 6146665
(E)-N'-[2-(4-cyanophenoxy)acetyl]-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enehydrazide
CID 9140747
(E)-N'-[2-(4-cyanophenoxy)acetyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enehydrazide
CID 9471674
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N'-[2-(4-cyanophenoxy)acetyl]prop-2-enehydrazide
CID 9471671
methyl 4-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]benzoate
CID 1034299
methyl 5-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate
CID 17398738
(E)-N'-[2-(2-cyanophenoxy)acetyl]-3-(5-methylfuran-2-yl)prop-2-enehydrazide
CID 26888241
ethyl N-[[2-(4-cyanophenoxy)acetyl]amino]carbamate
CID 7978445
N'-[2-[4-(4-cyanophenyl)phenoxy]acetyl]-2-(6-methoxy-1-benzofuran-3-yl)acetohydrazide
CID 24636209

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(E)-3-[2-[2-[4-(4-cyanophenyl)phenoxy]acetyl]hydrazinyl]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[(E)-3-[2-[2-[4-(4-cyanophenyl)phenoxy]acetyl]hydrazinyl]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate (CID 24559619) is methyl 5-[(E)-3-[2-[2-[4-(4-cyanophenyl)phenoxy]acetyl]hydrazinyl]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[(E)-3-[2-[2-[4-(4-cyanophenyl)phenoxy]acetyl]hydrazinyl]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[(E)-3-[2-[2-[4-(4-cyanophenyl)phenoxy]acetyl]hydrazinyl]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(/C=C/C(=O)NNC(=O)COc2ccc(-c3ccc(C#N)cc3)cc2)oc1C.
What is the InChIKey of methyl 5-[(E)-3-[2-[2-[4-(4-cyanophenyl)phenoxy]acetyl]hydrazinyl]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate?
The InChIKey is VVIBCFVKCLXJAY-VAWYXSNFSA-N. The full InChI is InChI=1S/C25H21N3O6/c1-16-22(25(31)32-2)13-21(34-16)11-12-23(29)27-28-24(30)15-33-20-9-7-19(8-10-20)18-5-3-17(14-26)4-6-18/h3-13H,15H2,1-2H3,(H,27,29)(H,28,30)/b12-11+.
What are the key properties of methyl 5-[(E)-3-[2-[2-[4-(4-cyanophenyl)phenoxy]acetyl]hydrazinyl]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate?
methyl 5-[(E)-3-[2-[2-[4-(4-cyanophenyl)phenoxy]acetyl]hydrazinyl]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate has a molecular weight of 459.46 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(E)-3-[2-[2-[4-(4-cyanophenyl)phenoxy]acetyl]hydrazinyl]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 24559619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).