ethyl (E)-3-[2-(benzylideneamino)phenyl]prop-2-enoate

C18H17NO2 — CID 162400189

IUPACethyl (E)-3-[2-(benzylideneamino)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccccc1/N=C/c1ccccc1
InChIInChI=1S/C18H17NO2/c1-2-21-18(20)13-12-16-10-6-7-11-17(16)19-14-15-8-4-3-5-9-15/h3-14H,2H2,1H3/b13-12+,19-14+
InChIKeyCLEULJJVCMNRMY-OGMPJXADSA-N
MW279.34 g/mol
LogP4.01
Rot. Bonds5

About ethyl (E)-3-[2-(benzylideneamino)phenyl]prop-2-enoate

ethyl (E)-3-[2-(benzylideneamino)phenyl]prop-2-enoate (PubChem CID 162400189) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is ethyl (E)-3-[2-(benzylideneamino)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-(benzylideneamino)phenyl]prop-2-enoate
PubChem CID162400189
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Nameethyl (E)-3-[2-(benzylideneamino)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccccc1/N=C/c1ccccc1
InChIInChI=1S/C18H17NO2/c1-2-21-18(20)13-12-16-10-6-7-11-17(16)19-14-15-8-4-3-5-9-15/h3-14H,2H2,1H3/b13-12+,19-14+
InChIKeyCLEULJJVCMNRMY-OGMPJXADSA-N
XLogP4.01
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 ethyl (E)-3-[2-(benzylideneamino)phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-(benzylideneamino)phenyl]prop-2-enoate (CID 162400189) is ethyl (E)-3-[2-(benzylideneamino)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-(benzylideneamino)phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-(benzylideneamino)phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccccc1/N=C/c1ccccc1.
What is the InChIKey of ethyl (E)-3-[2-(benzylideneamino)phenyl]prop-2-enoate?
The InChIKey is CLEULJJVCMNRMY-OGMPJXADSA-N. The full InChI is InChI=1S/C18H17NO2/c1-2-21-18(20)13-12-16-10-6-7-11-17(16)19-14-15-8-4-3-5-9-15/h3-14H,2H2,1H3/b13-12+,19-14+.
What are the key properties of ethyl (E)-3-[2-(benzylideneamino)phenyl]prop-2-enoate?
ethyl (E)-3-[2-(benzylideneamino)phenyl]prop-2-enoate has a molecular weight of 279.34 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-(benzylideneamino)phenyl]prop-2-enoate is sourced from PubChem (CID 162400189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).