methyl 4-[[phenyl(phenyldiazenyl)methylidene]amino]benzoate

C21H17N3O2 — CID 20833878

IUPACmethyl 4-[[phenyl(phenyldiazenyl)methylidene]amino]benzoate
SMILESCOC(=O)c1ccc(/N=C(\N=N\c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H17N3O2/c1-26-21(25)17-12-14-18(15-13-17)22-20(16-8-4-2-5-9-16)24-23-19-10-6-3-7-11-19/h2-15H,1H3/b22-20-,24-23+
InChIKeyJVZSHIBZDCFLID-VHPLVOQASA-N
MW343.39 g/mol
LogP5.34
Rot. Bonds4

About methyl 4-[[phenyl(phenyldiazenyl)methylidene]amino]benzoate

methyl 4-[[phenyl(phenyldiazenyl)methylidene]amino]benzoate (PubChem CID 20833878) has the molecular formula C21H17N3O2 and a molecular weight of 343.39 g/mol. Its IUPAC name is methyl 4-[[phenyl(phenyldiazenyl)methylidene]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[phenyl(phenyldiazenyl)methylidene]amino]benzoate
PubChem CID20833878
Molecular FormulaC21H17N3O2
Molecular Weight343.39 g/mol
Exact Mass343.13
IUPAC Namemethyl 4-[[phenyl(phenyldiazenyl)methylidene]amino]benzoate
SMILESCOC(=O)c1ccc(/N=C(\N=N\c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H17N3O2/c1-26-21(25)17-12-14-18(15-13-17)22-20(16-8-4-2-5-9-16)24-23-19-10-6-3-7-11-19/h2-15H,1H3/b22-20-,24-23+
InChIKeyJVZSHIBZDCFLID-VHPLVOQASA-N
XLogP5.34
TPSA63.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.39
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
methyl 4-[[(E)-3,4-diamino-4-phenylbut-3-en-2-ylidene]amino]benzoate
CID 145494403
ethane;methoxymethane;methyl benzoate
CID 90999424
methyl 4-(dichloromethylideneamino)benzoate
CID 86178870
[2-[(4-methoxycarbonylphenyl)diazenyl]phenyl]boronic acid
CID 153366084
methyl 4-[[amino-[3-(N'-phenylcarbamimidoyl)sulfanylpropylsulfanyl]methylidene]amino]benzoate
CID 56836385
methyl 4-[(Z)-1-(4-methoxycarbonylphenyl)-1-phenylprop-1-en-2-yl]benzoate
CID 102180491
methyl benzoate azide
CID 161139797
methyl N-[4-[[methoxy(phenyl)methylidene]amino]phenyl]benzenecarboximidate
CID 122577864
4-phenyldiazenylbenzoic acid
CID 15276
CID 67391169
CID 67391169

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[phenyl(phenyldiazenyl)methylidene]amino]benzoate?
The IUPAC name of methyl 4-[[phenyl(phenyldiazenyl)methylidene]amino]benzoate (CID 20833878) is methyl 4-[[phenyl(phenyldiazenyl)methylidene]amino]benzoate.
What is the SMILES notation for methyl 4-[[phenyl(phenyldiazenyl)methylidene]amino]benzoate?
The canonical SMILES for methyl 4-[[phenyl(phenyldiazenyl)methylidene]amino]benzoate is COC(=O)c1ccc(/N=C(\N=N\c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of methyl 4-[[phenyl(phenyldiazenyl)methylidene]amino]benzoate?
The InChIKey is JVZSHIBZDCFLID-VHPLVOQASA-N. The full InChI is InChI=1S/C21H17N3O2/c1-26-21(25)17-12-14-18(15-13-17)22-20(16-8-4-2-5-9-16)24-23-19-10-6-3-7-11-19/h2-15H,1H3/b22-20-,24-23+.
What are the key properties of methyl 4-[[phenyl(phenyldiazenyl)methylidene]amino]benzoate?
methyl 4-[[phenyl(phenyldiazenyl)methylidene]amino]benzoate has a molecular weight of 343.39 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[phenyl(phenyldiazenyl)methylidene]amino]benzoate is sourced from PubChem (CID 20833878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).