ethyl 3-[4-(benzylideneamino)phenyl]benzoate

C22H19NO2 — CID 135067809

IUPACethyl 3-[4-(benzylideneamino)phenyl]benzoate
SMILESCCOC(=O)c1cccc(-c2ccc(/N=C/c3ccccc3)cc2)c1
InChIInChI=1S/C22H19NO2/c1-2-25-22(24)20-10-6-9-19(15-20)18-11-13-21(14-12-18)23-16-17-7-4-3-5-8-17/h3-16H,2H2,1H3/b23-16+
InChIKeyQVQYZPCYSGKIBU-XQNSMLJCSA-N
MW329.40 g/mol
LogP5.28
Rot. Bonds5

About ethyl 3-[4-(benzylideneamino)phenyl]benzoate

ethyl 3-[4-(benzylideneamino)phenyl]benzoate (PubChem CID 135067809) has the molecular formula C22H19NO2 and a molecular weight of 329.40 g/mol. Its IUPAC name is ethyl 3-[4-(benzylideneamino)phenyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[4-(benzylideneamino)phenyl]benzoate
PubChem CID135067809
Molecular FormulaC22H19NO2
Molecular Weight329.40 g/mol
Exact Mass329.14
IUPAC Nameethyl 3-[4-(benzylideneamino)phenyl]benzoate
SMILESCCOC(=O)c1cccc(-c2ccc(/N=C/c3ccccc3)cc2)c1
InChIInChI=1S/C22H19NO2/c1-2-25-22(24)20-10-6-9-19(15-20)18-11-13-21(14-12-18)23-16-17-7-4-3-5-8-17/h3-16H,2H2,1H3/b23-16+
InChIKeyQVQYZPCYSGKIBU-XQNSMLJCSA-N
XLogP5.28
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.40
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(4-ethoxycarbonylphenyl)benzoate
CID 10859487
bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate
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ethyl 3-[(4-hydroxy-3,5-dimethylphenyl)methylideneamino]benzoate
CID 4257096
pentyl 4-[(4-phenylphenyl)methylideneamino]benzoate
CID 71325634
ethyl 4-azulen-2-ylbenzoate
CID 122206706
ethyl 3-(3,4-diaminophenyl)benzoate
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1-phenyl-N-[4-(4-phenylphenyl)phenyl]methanimine
CID 101426517
ethyl 3-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzoate
CID 50857831
ethyl 3-[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]benzoate
CID 134944481
ethyl 4-[(4-ethoxyphenyl)methylideneamino]benzoate
CID 767234
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
diethyl benzene-1,3-dicarboxylate
CID 12491

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(benzylideneamino)phenyl]benzoate?
The IUPAC name of ethyl 3-[4-(benzylideneamino)phenyl]benzoate (CID 135067809) is ethyl 3-[4-(benzylideneamino)phenyl]benzoate.
What is the SMILES notation for ethyl 3-[4-(benzylideneamino)phenyl]benzoate?
The canonical SMILES for ethyl 3-[4-(benzylideneamino)phenyl]benzoate is CCOC(=O)c1cccc(-c2ccc(/N=C/c3ccccc3)cc2)c1.
What is the InChIKey of ethyl 3-[4-(benzylideneamino)phenyl]benzoate?
The InChIKey is QVQYZPCYSGKIBU-XQNSMLJCSA-N. The full InChI is InChI=1S/C22H19NO2/c1-2-25-22(24)20-10-6-9-19(15-20)18-11-13-21(14-12-18)23-16-17-7-4-3-5-8-17/h3-16H,2H2,1H3/b23-16+.
What are the key properties of ethyl 3-[4-(benzylideneamino)phenyl]benzoate?
ethyl 3-[4-(benzylideneamino)phenyl]benzoate has a molecular weight of 329.40 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(benzylideneamino)phenyl]benzoate is sourced from PubChem (CID 135067809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).