methyl (E)-3-[2-(phenyliminomethylideneamino)phenyl]prop-2-enoate

C17H14N2O2 — CID 11737519

IUPACmethyl (E)-3-[2-(phenyliminomethylideneamino)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccccc1N=C=Nc1ccccc1
InChIInChI=1S/C17H14N2O2/c1-21-17(20)12-11-14-7-5-6-10-16(14)19-13-18-15-8-3-2-4-9-15/h2-12H,1H3/b12-11+
InChIKeyBZFSBORDSWYJLI-VAWYXSNFSA-N
MW278.31 g/mol
LogP4.01
Rot. Bonds4

About methyl (E)-3-[2-(phenyliminomethylideneamino)phenyl]prop-2-enoate

methyl (E)-3-[2-(phenyliminomethylideneamino)phenyl]prop-2-enoate (PubChem CID 11737519) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is methyl (E)-3-[2-(phenyliminomethylideneamino)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-(phenyliminomethylideneamino)phenyl]prop-2-enoate
PubChem CID11737519
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Namemethyl (E)-3-[2-(phenyliminomethylideneamino)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccccc1N=C=Nc1ccccc1
InChIInChI=1S/C17H14N2O2/c1-21-17(20)12-11-14-7-5-6-10-16(14)19-13-18-15-8-3-2-4-9-15/h2-12H,1H3/b12-11+
InChIKeyBZFSBORDSWYJLI-VAWYXSNFSA-N
XLogP4.01
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-(phenyliminomethylideneamino)phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-(phenyliminomethylideneamino)phenyl]prop-2-enoate (CID 11737519) is methyl (E)-3-[2-(phenyliminomethylideneamino)phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-(phenyliminomethylideneamino)phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-(phenyliminomethylideneamino)phenyl]prop-2-enoate is COC(=O)/C=C/c1ccccc1N=C=Nc1ccccc1.
What is the InChIKey of methyl (E)-3-[2-(phenyliminomethylideneamino)phenyl]prop-2-enoate?
The InChIKey is BZFSBORDSWYJLI-VAWYXSNFSA-N. The full InChI is InChI=1S/C17H14N2O2/c1-21-17(20)12-11-14-7-5-6-10-16(14)19-13-18-15-8-3-2-4-9-15/h2-12H,1H3/b12-11+.
What are the key properties of methyl (E)-3-[2-(phenyliminomethylideneamino)phenyl]prop-2-enoate?
methyl (E)-3-[2-(phenyliminomethylideneamino)phenyl]prop-2-enoate has a molecular weight of 278.31 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-(phenyliminomethylideneamino)phenyl]prop-2-enoate is sourced from PubChem (CID 11737519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).