methyl 5-[(benzhydrylideneamino)methyl]hex-5-enoate

C21H23NO2 — CID 102486039

IUPACmethyl 5-[(benzhydrylideneamino)methyl]hex-5-enoate
SMILESC=C(CCCC(=O)OC)CN=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H23NO2/c1-17(10-9-15-20(23)24-2)16-22-21(18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-8,11-14H,1,9-10,15-16H2,2H3
InChIKeyCYIJTILRKLMJRI-UHFFFAOYSA-N
MW321.42 g/mol
LogP4.42
Rot. Bonds8

About methyl 5-[(benzhydrylideneamino)methyl]hex-5-enoate

methyl 5-[(benzhydrylideneamino)methyl]hex-5-enoate (PubChem CID 102486039) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is methyl 5-[(benzhydrylideneamino)methyl]hex-5-enoate.

Molecular Properties

Compound Namemethyl 5-[(benzhydrylideneamino)methyl]hex-5-enoate
PubChem CID102486039
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Namemethyl 5-[(benzhydrylideneamino)methyl]hex-5-enoate
SMILESC=C(CCCC(=O)OC)CN=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H23NO2/c1-17(10-9-15-20(23)24-2)16-22-21(18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-8,11-14H,1,9-10,15-16H2,2H3
InChIKeyCYIJTILRKLMJRI-UHFFFAOYSA-N
XLogP4.42
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-hydroxyimino-5-phenylpentanoate
CID 85308138
dimethyl 5-methylidenenonanedioate
CID 121012075
methyl 2-[[2-(benzhydrylideneamino)acetyl]-methylamino]acetate
CID 15899479
[2-(benzhydrylideneamino)acetyl] 2-(benzhydrylideneamino)acetate
CID 118304725
N-[2-[(4-methoxyphenoxy)methyl]prop-2-enyl]-1,1-diphenylmethanimine
CID 25260054
methyl 4-benzamidobutanoate
CID 13197711
methyl 2-[[furan-2-yl(phenyl)methylidene]amino]acetate
CID 141348967
methyl 5,5-diphenylpentanoate
CID 10923549
1-O-methyl 5-O-tribenzylstannyl pentanedioate
CID 16689325
CID 155932042
CID 155932042
methyl 3-benzoylbut-3-enoate
CID 10845850
diphenyltin;bis(5-methoxy-5-oxopentanoic acid)
CID 11706767

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(benzhydrylideneamino)methyl]hex-5-enoate?
The IUPAC name of methyl 5-[(benzhydrylideneamino)methyl]hex-5-enoate (CID 102486039) is methyl 5-[(benzhydrylideneamino)methyl]hex-5-enoate.
What is the SMILES notation for methyl 5-[(benzhydrylideneamino)methyl]hex-5-enoate?
The canonical SMILES for methyl 5-[(benzhydrylideneamino)methyl]hex-5-enoate is C=C(CCCC(=O)OC)CN=C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 5-[(benzhydrylideneamino)methyl]hex-5-enoate?
The InChIKey is CYIJTILRKLMJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/c1-17(10-9-15-20(23)24-2)16-22-21(18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-8,11-14H,1,9-10,15-16H2,2H3.
What are the key properties of methyl 5-[(benzhydrylideneamino)methyl]hex-5-enoate?
methyl 5-[(benzhydrylideneamino)methyl]hex-5-enoate has a molecular weight of 321.42 g/mol, XLogP of 4.42, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(benzhydrylideneamino)methyl]hex-5-enoate is sourced from PubChem (CID 102486039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).