methyl 3-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]-2-phenylpropanoate

C19H16N4O2 — CID 169340327

IUPACmethyl 3-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]-2-phenylpropanoate
SMILESCOC(=O)C(Cc1ccc(NN=C(C#N)C#N)cc1)c1ccccc1
InChIInChI=1S/C19H16N4O2/c1-25-19(24)18(15-5-3-2-4-6-15)11-14-7-9-16(10-8-14)22-23-17(12-20)13-21/h2-10,18,22H,11H2,1H3
InChIKeyXTHRXEWAYJJISN-UHFFFAOYSA-N
MW332.36 g/mol
LogP3.00
Rot. Bonds6

About methyl 3-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]-2-phenylpropanoate

methyl 3-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]-2-phenylpropanoate (PubChem CID 169340327) has the molecular formula C19H16N4O2 and a molecular weight of 332.36 g/mol. Its IUPAC name is methyl 3-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]-2-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]-2-phenylpropanoate
PubChem CID169340327
Molecular FormulaC19H16N4O2
Molecular Weight332.36 g/mol
Exact Mass332.13
IUPAC Namemethyl 3-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]-2-phenylpropanoate
SMILESCOC(=O)C(Cc1ccc(NN=C(C#N)C#N)cc1)c1ccccc1
InChIInChI=1S/C19H16N4O2/c1-25-19(24)18(15-5-3-2-4-6-15)11-14-7-9-16(10-8-14)22-23-17(12-20)13-21/h2-10,18,22H,11H2,1H3
InChIKeyXTHRXEWAYJJISN-UHFFFAOYSA-N
XLogP3.00
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_B(17)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-ethylphenyl)hydrazinylidene]propanedinitrile
CID 169341976
N-[2-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]ethyl]acetamide
CID 169341396
2-[[4-(methylsulfonylmethyl)phenyl]hydrazinylidene]propanedinitrile
CID 169338895
methyl 2-(3-methoxyphenyl)-3-phenylpropanoate
CID 21257567
methyl (2R)-3-amino-2-phenylpropanoate
CID 7183129
2-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]sulfanylacetic acid
CID 169340122
methyl 2-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]acetate
CID 169337886
methyl 3-(2-iodophenyl)-2-phenylpropanoate
CID 10737594
3-(4-acetamidophenyl)-N-(diaminomethylidene)-2-phenylpropanamide
CID 90027750
methyl 4-amino-2-phenylpentanoate
CID 57041145
azane;methyl (2R)-2-chloro-3-phenylpropanoate
CID 135340026
methyl 2-methyl-3-phenylpropanoate
CID 11105919

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]-2-phenylpropanoate?
The IUPAC name of methyl 3-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]-2-phenylpropanoate (CID 169340327) is methyl 3-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]-2-phenylpropanoate.
What is the SMILES notation for methyl 3-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]-2-phenylpropanoate?
The canonical SMILES for methyl 3-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]-2-phenylpropanoate is COC(=O)C(Cc1ccc(NN=C(C#N)C#N)cc1)c1ccccc1.
What is the InChIKey of methyl 3-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]-2-phenylpropanoate?
The InChIKey is XTHRXEWAYJJISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2/c1-25-19(24)18(15-5-3-2-4-6-15)11-14-7-9-16(10-8-14)22-23-17(12-20)13-21/h2-10,18,22H,11H2,1H3.
What are the key properties of methyl 3-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]-2-phenylpropanoate?
methyl 3-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]-2-phenylpropanoate has a molecular weight of 332.36 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]-2-phenylpropanoate is sourced from PubChem (CID 169340327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).