2-methylbutyl (E)-3-[4-[(4-methylphenyl)methylideneamino]phenyl]prop-2-enoate

C22H25NO2 — CID 20667893

IUPAC2-methylbutyl (E)-3-[4-[(4-methylphenyl)methylideneamino]phenyl]prop-2-enoate
SMILESCCC(C)COC(=O)/C=C/c1ccc(/N=C/c2ccc(C)cc2)cc1
InChIInChI=1S/C22H25NO2/c1-4-17(2)16-25-22(24)14-11-19-9-12-21(13-10-19)23-15-20-7-5-18(3)6-8-20/h5-15,17H,4,16H2,1-3H3/b14-11+,23-15+
InChIKeySDJYZLWXBFDJBV-MXHDTTNDSA-N
MW335.45 g/mol
LogP5.35
Rot. Bonds7

About 2-methylbutyl (E)-3-[4-[(4-methylphenyl)methylideneamino]phenyl]prop-2-enoate

2-methylbutyl (E)-3-[4-[(4-methylphenyl)methylideneamino]phenyl]prop-2-enoate (PubChem CID 20667893) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 2-methylbutyl (E)-3-[4-[(4-methylphenyl)methylideneamino]phenyl]prop-2-enoate.

Molecular Properties

Compound Name2-methylbutyl (E)-3-[4-[(4-methylphenyl)methylideneamino]phenyl]prop-2-enoate
PubChem CID20667893
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name2-methylbutyl (E)-3-[4-[(4-methylphenyl)methylideneamino]phenyl]prop-2-enoate
SMILESCCC(C)COC(=O)/C=C/c1ccc(/N=C/c2ccc(C)cc2)cc1
InChIInChI=1S/C22H25NO2/c1-4-17(2)16-25-22(24)14-11-19-9-12-21(13-10-19)23-15-20-7-5-18(3)6-8-20/h5-15,17H,4,16H2,1-3H3/b14-11+,23-15+
InChIKeySDJYZLWXBFDJBV-MXHDTTNDSA-N
XLogP5.35
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.45
LogP ≤ 55.35
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

tert-butyl (E)-3-[2-[[4-(trifluoromethyl)phenyl]methylideneamino]phenyl]prop-2-enoate
CID 42632589
2-Propenoic acid, 3-[4-[[(4-cyanophenyl)methylene]amino]phenyl]-, (2S)-2-methylbutyl ester
CID 91126
Methyl 3-[3-fluoro-5-[(2-fluoro-4-methylphenyl)methylideneamino]phenyl]prop-2-enoate
CID 123734752
CID 156683037
CID 156683037
methyl (E)-3-[2-[(4-fluorophenyl)methylideneamino]phenyl]prop-2-enoate
CID 166585794
Amyl p-(4-cyanobenzylideneamino) cinnamate
CID 5978044
ethyl (E)-3-methyl-4-(4-methylphenyl)iminopent-2-enoate
CID 101092752
Isobutyl 4-(4'-phenylbenzylideneamino)cinnamate
CID 129674742
Amyl 2-(4-cyanobenzylideneamino)cinnamate
CID 129680358
ethyl (2Z,4E)-2-[(4-methylphenyl)iminomethylideneamino]-5-phenylpenta-2,4-dienoate
CID 134871484
ethyl (E)-3-benzyl-4-(4-methylphenyl)iminopent-2-enoate
CID 134924314
tert-butyl (E)-3-[2-[(2-methylphenyl)methylideneamino]phenyl]prop-2-enoate
CID 135079845

Frequently Asked Questions

What is the IUPAC name of 2-methylbutyl (E)-3-[4-[(4-methylphenyl)methylideneamino]phenyl]prop-2-enoate?
The IUPAC name of 2-methylbutyl (E)-3-[4-[(4-methylphenyl)methylideneamino]phenyl]prop-2-enoate (CID 20667893) is 2-methylbutyl (E)-3-[4-[(4-methylphenyl)methylideneamino]phenyl]prop-2-enoate.
What is the SMILES notation for 2-methylbutyl (E)-3-[4-[(4-methylphenyl)methylideneamino]phenyl]prop-2-enoate?
The canonical SMILES for 2-methylbutyl (E)-3-[4-[(4-methylphenyl)methylideneamino]phenyl]prop-2-enoate is CCC(C)COC(=O)/C=C/c1ccc(/N=C/c2ccc(C)cc2)cc1.
What is the InChIKey of 2-methylbutyl (E)-3-[4-[(4-methylphenyl)methylideneamino]phenyl]prop-2-enoate?
The InChIKey is SDJYZLWXBFDJBV-MXHDTTNDSA-N. The full InChI is InChI=1S/C22H25NO2/c1-4-17(2)16-25-22(24)14-11-19-9-12-21(13-10-19)23-15-20-7-5-18(3)6-8-20/h5-15,17H,4,16H2,1-3H3/b14-11+,23-15+.
What are the key properties of 2-methylbutyl (E)-3-[4-[(4-methylphenyl)methylideneamino]phenyl]prop-2-enoate?
2-methylbutyl (E)-3-[4-[(4-methylphenyl)methylideneamino]phenyl]prop-2-enoate has a molecular weight of 335.45 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutyl (E)-3-[4-[(4-methylphenyl)methylideneamino]phenyl]prop-2-enoate is sourced from PubChem (CID 20667893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).