benzyl 3-ethenyl-4-(methylideneamino)benzoate

C17H15NO2 — CID 168935326

IUPACbenzyl 3-ethenyl-4-(methylideneamino)benzoate
SMILESC=Cc1cc(C(=O)OCc2ccccc2)ccc1N=C
InChIInChI=1S/C17H15NO2/c1-3-14-11-15(9-10-16(14)18-2)17(19)20-12-13-7-5-4-6-8-13/h3-11H,1-2,12H2
InChIKeyNQAOOEARYJAJLD-UHFFFAOYSA-N
MW265.31 g/mol
LogP4.02
Rot. Bonds5

About benzyl 3-ethenyl-4-(methylideneamino)benzoate

benzyl 3-ethenyl-4-(methylideneamino)benzoate (PubChem CID 168935326) has the molecular formula C17H15NO2 and a molecular weight of 265.31 g/mol. Its IUPAC name is benzyl 3-ethenyl-4-(methylideneamino)benzoate.

Molecular Properties

Compound Namebenzyl 3-ethenyl-4-(methylideneamino)benzoate
PubChem CID168935326
Molecular FormulaC17H15NO2
Molecular Weight265.31 g/mol
Exact Mass265.11
IUPAC Namebenzyl 3-ethenyl-4-(methylideneamino)benzoate
SMILESC=Cc1cc(C(=O)OCc2ccccc2)ccc1N=C
InChIInChI=1S/C17H15NO2/c1-3-14-11-15(9-10-16(14)18-2)17(19)20-12-13-7-5-4-6-8-13/h3-11H,1-2,12H2
InChIKeyNQAOOEARYJAJLD-UHFFFAOYSA-N
XLogP4.02
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 54.02
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

benzyl benzoate
CID 2345
benzyl 3-hydroxybenzoate
CID 11736317
dibenzyl 4-aminobenzene-1,3-dicarboxylate
CID 166736545
bis[(4-ethenylphenyl)methyl] benzene-1,3-dicarboxylate
CID 71422704
[4-(ethenoxymethyl)phenyl]methyl benzoate
CID 139924856
benzyl 2-ethenyl-4-methylbenzoate
CID 172649011
benzyl 3-aminobenzoate;methanol
CID 142867139
2-fluoro-4-phenylmethoxycarbonylbenzoic acid
CID 59295092
benzyl 3-chloro-4-hydroxybenzoate
CID 54290465
benzyl 3-tert-butylbenzoate
CID 59132221
2-(2-amino-4-phenylmethoxycarbonylphenyl)acetic acid
CID 140983421
(3-phenylmethoxycarbonylphenyl)boronic acid
CID 2773249

Frequently Asked Questions

What is the IUPAC name of benzyl 3-ethenyl-4-(methylideneamino)benzoate?
The IUPAC name of benzyl 3-ethenyl-4-(methylideneamino)benzoate (CID 168935326) is benzyl 3-ethenyl-4-(methylideneamino)benzoate.
What is the SMILES notation for benzyl 3-ethenyl-4-(methylideneamino)benzoate?
The canonical SMILES for benzyl 3-ethenyl-4-(methylideneamino)benzoate is C=Cc1cc(C(=O)OCc2ccccc2)ccc1N=C.
What is the InChIKey of benzyl 3-ethenyl-4-(methylideneamino)benzoate?
The InChIKey is NQAOOEARYJAJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2/c1-3-14-11-15(9-10-16(14)18-2)17(19)20-12-13-7-5-4-6-8-13/h3-11H,1-2,12H2.
What are the key properties of benzyl 3-ethenyl-4-(methylideneamino)benzoate?
benzyl 3-ethenyl-4-(methylideneamino)benzoate has a molecular weight of 265.31 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-ethenyl-4-(methylideneamino)benzoate is sourced from PubChem (CID 168935326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).