methyl 4-[2-[(Z)-C-aminocarbonohydrazonoyl]-5-phenylphenyl]benzoate

C21H19N3O2 — CID 145432730

IUPACmethyl 4-[2-[(Z)-C-aminocarbonohydrazonoyl]-5-phenylphenyl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(-c3ccccc3)ccc2/C(N)=N/N)cc1
InChIInChI=1S/C21H19N3O2/c1-26-21(25)16-9-7-15(8-10-16)19-13-17(14-5-3-2-4-6-14)11-12-18(19)20(22)24-23/h2-13H,23H2,1H3,(H2,22,24)
InChIKeyGGDJICFYASQUID-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.39
Rot. Bonds4

About methyl 4-[2-[(Z)-C-aminocarbonohydrazonoyl]-5-phenylphenyl]benzoate

methyl 4-[2-[(Z)-C-aminocarbonohydrazonoyl]-5-phenylphenyl]benzoate (PubChem CID 145432730) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is methyl 4-[2-[(Z)-C-aminocarbonohydrazonoyl]-5-phenylphenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[(Z)-C-aminocarbonohydrazonoyl]-5-phenylphenyl]benzoate
PubChem CID145432730
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Namemethyl 4-[2-[(Z)-C-aminocarbonohydrazonoyl]-5-phenylphenyl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(-c3ccccc3)ccc2/C(N)=N/N)cc1
InChIInChI=1S/C21H19N3O2/c1-26-21(25)16-9-7-15(8-10-16)19-13-17(14-5-3-2-4-6-14)11-12-18(19)20(22)24-23/h2-13H,23H2,1H3,(H2,22,24)
InChIKeyGGDJICFYASQUID-UHFFFAOYSA-N
XLogP3.39
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-phenylazulene-6-carboxylate
CID 23257786
methyl 4-(2-cyano-5-phenylphenyl)benzoate
CID 138707085
methyl 2-amino-4-phenylbenzoate
CID 53412316
methyl 4-(4-phenylphenoxy)benzoate
CID 15230373
methyl 4-amino-2-phenylbenzoate
CID 15406988
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 4-(2-hydroxyphenyl)benzoate
CID 4564856
methyl 4-hydroxy-3-phenylbenzoate
CID 15066016
methyl 4-(4-bromo-3-carbamoylphenyl)benzoate
CID 170794910
methyl 4-(3,4-dimethoxyphenyl)benzoate
CID 14570120
methyl 4-methoxy-3-phenylbenzoate
CID 11010121
methyl 2-phenyl-4-sulfanylbenzoate
CID 54364019

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(Z)-C-aminocarbonohydrazonoyl]-5-phenylphenyl]benzoate?
The IUPAC name of methyl 4-[2-[(Z)-C-aminocarbonohydrazonoyl]-5-phenylphenyl]benzoate (CID 145432730) is methyl 4-[2-[(Z)-C-aminocarbonohydrazonoyl]-5-phenylphenyl]benzoate.
What is the SMILES notation for methyl 4-[2-[(Z)-C-aminocarbonohydrazonoyl]-5-phenylphenyl]benzoate?
The canonical SMILES for methyl 4-[2-[(Z)-C-aminocarbonohydrazonoyl]-5-phenylphenyl]benzoate is COC(=O)c1ccc(-c2cc(-c3ccccc3)ccc2/C(N)=N/N)cc1.
What is the InChIKey of methyl 4-[2-[(Z)-C-aminocarbonohydrazonoyl]-5-phenylphenyl]benzoate?
The InChIKey is GGDJICFYASQUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-26-21(25)16-9-7-15(8-10-16)19-13-17(14-5-3-2-4-6-14)11-12-18(19)20(22)24-23/h2-13H,23H2,1H3,(H2,22,24).
What are the key properties of methyl 4-[2-[(Z)-C-aminocarbonohydrazonoyl]-5-phenylphenyl]benzoate?
methyl 4-[2-[(Z)-C-aminocarbonohydrazonoyl]-5-phenylphenyl]benzoate has a molecular weight of 345.40 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(Z)-C-aminocarbonohydrazonoyl]-5-phenylphenyl]benzoate is sourced from PubChem (CID 145432730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).