[4-[(4-butylphenyl)iminomethyl]phenyl]methyl prop-2-enoate

C21H23NO2 — CID 20607638

IUPAC[4-[(4-butylphenyl)iminomethyl]phenyl]methyl prop-2-enoate
SMILESC=CC(=O)OCc1ccc(/C=N/c2ccc(CCCC)cc2)cc1
InChIInChI=1S/C21H23NO2/c1-3-5-6-17-11-13-20(14-12-17)22-15-18-7-9-19(10-8-18)16-24-21(23)4-2/h4,7-15H,2-3,5-6,16H2,1H3/b22-15+
InChIKeyLUXUQEUPFCZIGE-PXLXIMEGSA-N
MW321.42 g/mol
LogP5.01
Rot. Bonds8

About [4-[(4-butylphenyl)iminomethyl]phenyl]methyl prop-2-enoate

[4-[(4-butylphenyl)iminomethyl]phenyl]methyl prop-2-enoate (PubChem CID 20607638) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is [4-[(4-butylphenyl)iminomethyl]phenyl]methyl prop-2-enoate.

Molecular Properties

Compound Name[4-[(4-butylphenyl)iminomethyl]phenyl]methyl prop-2-enoate
PubChem CID20607638
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name[4-[(4-butylphenyl)iminomethyl]phenyl]methyl prop-2-enoate
SMILESC=CC(=O)OCc1ccc(/C=N/c2ccc(CCCC)cc2)cc1
InChIInChI=1S/C21H23NO2/c1-3-5-6-17-11-13-20(14-12-17)22-15-18-7-9-19(10-8-18)16-24-21(23)4-2/h4,7-15H,2-3,5-6,16H2,1H3/b22-15+
InChIKeyLUXUQEUPFCZIGE-PXLXIMEGSA-N
XLogP5.01
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.42
LogP ≤ 55.01
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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Related Compounds

Methyl 4-(4-tert-butylbenzylideneamino)benzoate
CID 45483180
Benzoic acid, 4-[(phenylmethylene)amino]-, ethyl ester
CID 96955
Ethyl p-(p'-phenylbenzalamino)benzoate
CID 19608
Ethyl 3-[4-[(4-methoxyphenyl)methyleneamino]phenyl]prop-2-enoate
CID 111216
Butyl 4-[(4-Methoxybenzylidene)amino]cinnamate
CID 2753452
2-Propenoic acid, 3-(4-(((4-methoxyphenyl)methylene)amino)phenyl)-, ethyl ester
CID 780892
N-Pentyl-4-(4'-n-decyloxybenzylidineamino)cinnamate
CID 44151060
Benzoic acid, 4-[(phenylimino)methyl]-, methyl ester
CID 11253424
ethyl 4-[(1E)-2-(4-ethylphenyl)-1-azavinyl]benzoate
CID 724617
4-[[4-(Dimethylamino)phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 740851
4-[4-(dimethylamino)benzylidene]-2-(4-methylphenyl)-1,3-oxazol-5(4H)-one
CID 2243721
Benzoic acid, 4-[[(4-methylphenyl)methylene]amino]-, methyl ester
CID 904460

Frequently Asked Questions

What is the IUPAC name of [4-[(4-butylphenyl)iminomethyl]phenyl]methyl prop-2-enoate?
The IUPAC name of [4-[(4-butylphenyl)iminomethyl]phenyl]methyl prop-2-enoate (CID 20607638) is [4-[(4-butylphenyl)iminomethyl]phenyl]methyl prop-2-enoate.
What is the SMILES notation for [4-[(4-butylphenyl)iminomethyl]phenyl]methyl prop-2-enoate?
The canonical SMILES for [4-[(4-butylphenyl)iminomethyl]phenyl]methyl prop-2-enoate is C=CC(=O)OCc1ccc(/C=N/c2ccc(CCCC)cc2)cc1.
What is the InChIKey of [4-[(4-butylphenyl)iminomethyl]phenyl]methyl prop-2-enoate?
The InChIKey is LUXUQEUPFCZIGE-PXLXIMEGSA-N. The full InChI is InChI=1S/C21H23NO2/c1-3-5-6-17-11-13-20(14-12-17)22-15-18-7-9-19(10-8-18)16-24-21(23)4-2/h4,7-15H,2-3,5-6,16H2,1H3/b22-15+.
What are the key properties of [4-[(4-butylphenyl)iminomethyl]phenyl]methyl prop-2-enoate?
[4-[(4-butylphenyl)iminomethyl]phenyl]methyl prop-2-enoate has a molecular weight of 321.42 g/mol, XLogP of 5.01, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-butylphenyl)iminomethyl]phenyl]methyl prop-2-enoate is sourced from PubChem (CID 20607638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).