methyl 2-[[(2E)-2-benzylideneheptylidene]amino]benzoate

C22H25NO2 — CID 6435059

IUPACmethyl 2-[[(2E)-2-benzylideneheptylidene]amino]benzoate
SMILESCCCCCC(/C=N/c1ccccc1C(=O)OC)=C\c1ccccc1
InChIInChI=1S/C22H25NO2/c1-3-4-6-13-19(16-18-11-7-5-8-12-18)17-23-21-15-10-9-14-20(21)22(24)25-2/h5,7-12,14-17H,3-4,6,13H2,1-2H3/b19-16+,23-17+
InChIKeyYQIWYASBSBXASC-MRDIXRINSA-N
MW335.45 g/mol
LogP5.84
Rot. Bonds8

About methyl 2-[[(2E)-2-benzylideneheptylidene]amino]benzoate

methyl 2-[[(2E)-2-benzylideneheptylidene]amino]benzoate (PubChem CID 6435059) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is methyl 2-[[(2E)-2-benzylideneheptylidene]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(2E)-2-benzylideneheptylidene]amino]benzoate
PubChem CID6435059
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Namemethyl 2-[[(2E)-2-benzylideneheptylidene]amino]benzoate
SMILESCCCCCC(/C=N/c1ccccc1C(=O)OC)=C\c1ccccc1
InChIInChI=1S/C22H25NO2/c1-3-4-6-13-19(16-18-11-7-5-8-12-18)17-23-21-15-10-9-14-20(21)22(24)25-2/h5,7-12,14-17H,3-4,6,13H2,1-2H3/b19-16+,23-17+
InChIKeyYQIWYASBSBXASC-MRDIXRINSA-N
XLogP5.84
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.45
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2E)-2-benzylideneheptylidene]amino]benzoate?
The IUPAC name of methyl 2-[[(2E)-2-benzylideneheptylidene]amino]benzoate (CID 6435059) is methyl 2-[[(2E)-2-benzylideneheptylidene]amino]benzoate.
What is the SMILES notation for methyl 2-[[(2E)-2-benzylideneheptylidene]amino]benzoate?
The canonical SMILES for methyl 2-[[(2E)-2-benzylideneheptylidene]amino]benzoate is CCCCCC(/C=N/c1ccccc1C(=O)OC)=C\c1ccccc1.
What is the InChIKey of methyl 2-[[(2E)-2-benzylideneheptylidene]amino]benzoate?
The InChIKey is YQIWYASBSBXASC-MRDIXRINSA-N. The full InChI is InChI=1S/C22H25NO2/c1-3-4-6-13-19(16-18-11-7-5-8-12-18)17-23-21-15-10-9-14-20(21)22(24)25-2/h5,7-12,14-17H,3-4,6,13H2,1-2H3/b19-16+,23-17+.
What are the key properties of methyl 2-[[(2E)-2-benzylideneheptylidene]amino]benzoate?
methyl 2-[[(2E)-2-benzylideneheptylidene]amino]benzoate has a molecular weight of 335.45 g/mol, XLogP of 5.84, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2E)-2-benzylideneheptylidene]amino]benzoate is sourced from PubChem (CID 6435059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).